<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278927</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.88765"
                        y3="-0.48979"
                        z3="-2.93755"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.53491"
                        y3="-2.80811"
                        z3="3.67972"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.00705"
                        y3="0.8644"
                        z3="1.64795"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.39488"
                        y3="-1.11859"
                        z3="0.2123"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.83197"
                        y3="-0.76192"
                        z3="0.55452"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.89326"
                        y3="2.7183"
                        z3="0.36831"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2538"
                        y3="2.0220"
                        z3="0.20627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.38085"
                        y3="-1.38453"
                        z3="-1.35461"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2501"
                        y3="1.74291"
                        z3="0.33169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.62376"
                        y3="1.19313"
                        z3="1.44085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.04704"
                        y3="-1.50609"
                        z3="0.15304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3913"
                        y3="-0.10234"
                        z3="0.25435"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.93582"
                        y3="0.46069"
                        z3="1.22479"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.87793"
                        y3="1.32743"
                        z3="1.51375"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.70422"
                        y3="1.22558"
                        z3="-0.89168"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.14565"
                        y3="-1.3052"
                        z3="-1.05502"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.21147"
                        y3="-1.35418"
                        z3="1.4370"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.93578"
                        y3="0.41937"
                        z3="1.4841"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.75897"
                        y3="0.31833"
                        z3="-0.93844"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.61237"
                        y3="0.07407"
                        z3="-1.7564"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.30158"
                        y3="-2.03456"
                        z3="-2.22694"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.07333"
                        y3="-0.13122"
                        z3="-1.38739"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.57949"
                        y3="-2.5299"
                        z3="2.18969"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.77088"
                        y3="3.47305"
                        z3="-0.43683"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.87995"
                        y3="3.30317"
                        z3="1.31087"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.23897"
                        y3="1.37982"
                        z3="-0.69625"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.03863"
                        y3="2.78577"
                        z3="0.02663"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.3387"
                        y3="-1.94601"
                        z3="-1.51248"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.73989"
                        y3="1.85538"
                        z3="2.32587"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.80411"
                        y3="0.49379"
                        z3="1.70139"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.90439"
                        y3="-2.57459"
                        z3="0.4270"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.91113"
                        y3="-1.13019"
                        z3="0.75595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.4122"
                        y3="-1.46319"
                        z3="-1.88352"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.72633"
                        y3="-2.2547"
                        z3="-0.98749"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.26374"
                        y3="-0.45405"
                        z3="2.09333"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.26695"
                        y3="-1.59544"
                        z3="1.1771"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.54084"
                        y3="1.7184"
                        z3="2.47426"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.22759"
                        y3="1.53792"
                        z3="-1.82101"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.97361"
                        y3="-1.02757"
                        z3="0.08464"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.39811"
                        y3="0.12203"
                        z3="2.42336"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.07984"
                        y3="-0.07263"
                        z3="-1.90259"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.01011"
                        y3="0.15062"
                        z3="-2.77323"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.32584"
                        y3="0.56458"
                        z3="-1.08041"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.68846"
                        y3="0.66071"
                        z3="-1.71827"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.35122"
                        y3="-1.49389"
                        z3="-2.17722"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.11189"
                        y3="-3.07128"
                        z3="-1.92975"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.60557"
                        y3="-2.04697"
                        z3="-3.28035"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.85413"
                        y3="0.02277"
                        z3="-0.62065"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.5169"
                        y3="0.81942"
                        z3="-1.5041"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.59175"
                        y3="-3.46093"
                        z3="1.59293"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.5322"
                        y3="-2.32676"
                        z3="2.48384"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <formula concise="C18H28Cl2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.1113999999998</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/C18H28Cl2N2O/c1-15(2)14-21-18(23)5-3-4-16-6-8-17(9-7-16)22(12-10-19)13-11-20/h6-9,15,21H,3-5,10-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,7,6,10,14,15,18,19,22,23,16,17,11,8,9,12,13,1,2,5,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,23.1/rA:51ClClO1NNCCCC3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s7;s5s8;s4;s3s5s10;s9;s9;s4;s4;s12s14;s12s15;s8;s8;s1s16;s2s17;s6;s6;s7;s7;s8;s10;s10;s11;s11;s16;s16;s17;s17;s14;s15;s5;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/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-25328.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=000278927.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278927</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">35 35 16 14 14 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="51">3 3 0 2 2 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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 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="51">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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">22 23 13 12 16 17 11 13 39 7 9 24 25 10 26 27 11 20 21 28 14 15 13 29 30 31 32 18 19 18 37 19 38 22 33 34 23 35 36 40 41 42 43 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.7874 1.7918 1.2205 1.4289 1.4848 1.4907 1.4803 1.3981 1.014 1.5369 1.5033 1.1103 1.1094 1.5323 1.1078 1.1098 1.5489 1.5305 1.5324 1.1214 1.4015 1.4037 1.5181 1.1115 1.1085 1.1122 1.1187 1.4114 1.4141 1.3944 1.0904 1.392 1.0901 1.5327 1.1177 1.115 1.5324 1.1152 1.1135 1.0883 1.0888 1.0945 1.0985 1.0951 1.0945 1.095 1.0965 1.1051 1.1077 1.1059 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">12 12 16 11 11 13 7 7 7 9 9 24 6 6 6 10 10 26 11 11 11 20 20 21 6 6 14 7 7 7 13 13 29 5 5 5 8 8 31 4 4 18 3 3 5 9 9 18 9 9 19 4 4 4 22 22 33 4 4 4 23 23 35 12 12 14 12 12 15 8 8 8 42 42 43 8 8 8 45 45 46 1 1 1 16 16 48 2 2 2 17 17 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">16 17 17 13 39 39 9 24 25 24 25 25 10 26 27 26 27 27 20 21 28 21 28 28 14 15 15 13 29 30 29 30 30 8 31 32 31 32 32 18 19 19 5 10 10 18 37 37 19 38 38 22 33 34 33 34 34 23 35 36 35 36 36 14 40 40 15 41 41 42 43 44 43 44 44 45 46 47 46 47 47 16 48 49 48 49 49 17 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">118.0115 118.2265 113.8523 120.5733 115.9415 120.9397 112.1325 109.2129 109.8194 109.8485 110.71 104.8568 111.9527 109.6749 109.3482 110.2467 109.3867 106.0547 111.2786 111.6541 106.3677 111.183 108.1184 108.0011 120.832 120.4235 118.7437 110.7922 110.15 110.6161 108.0892 111.5996 105.4265 113.6674 108.1106 108.5976 110.0461 109.375 106.8053 121.0132 120.0547 118.7299 121.3763 123.3427 115.2094 120.9952 119.8786 119.126 120.9697 119.7302 119.3001 113.2573 108.5803 108.5816 110.163 110.4977 105.4414 107.3898 112.4339 111.2074 110.4578 109.8369 105.5349 120.271 120.9231 118.8058 120.2899 120.5555 119.1488 111.4384 111.239 111.9475 107.7254 107.5456 106.6994 112.0938 111.6607 110.881 107.7548 106.8558 107.3405 108.0688 107.9262 108.0385 112.5757 112.096 107.9652 107.92 108.1857 108.1855 112.1038 112.3357 107.9661</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">16 16 17 17 12 12 12 17 17 17 12 12 12 16 16 16 13 13 13 39 39 39 11 11 39 39 9 9 9 24 24 24 25 25 25 7 7 24 24 25 25 6 6 6 26 26 26 27 27 27 20 20 20 21 21 21 28 28 28 11 11 11 21 21 21 28 28 28 11 11 11 20 20 20 28 28 28 6 6 15 15 6 6 14 14 7 7 29 29 30 30 4 4 19 19 4 4 18 18 9 9 37 37 9 9 38 38 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">18 19 18 19 22 33 34 22 33 34 23 35 36 23 35 36 8 31 32 8 31 32 3 10 3 10 10 26 27 10 26 27 10 26 27 14 15 14 15 14 15 13 29 30 13 29 30 13 29 30 5 31 32 5 31 32 5 31 32 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 18 37 18 37 19 38 19 38 3 5 3 5 3 5 14 40 14 40 15 41 15 41 12 40 12 40 12 41 12 41 1 48 49 1 48 49 1 48 49 2 50 51 2 50 51 2 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">160.0802 -25.1524 16.4299 -168.8026 -68.3901 54.3128 168.4768 76.79 -160.507 -46.3431 -96.8445 24.8607 142.96 118.0555 -120.2394 -2.1401 -103.0314 134.4817 18.9506 59.0424 -63.4445 -178.9756 -9.5227 173.4547 -170.6967 12.2807 -70.3757 52.3331 168.2353 167.6257 -69.6655 46.2367 53.1554 175.8642 -68.2336 101.4642 -78.2069 -136.9006 43.4283 -21.566 158.763 177.0777 -63.3771 52.7761 54.6943 174.2395 -69.6074 -61.5555 57.9897 174.1429 59.7929 -178.7936 -61.7571 -65.0864 56.3271 173.3635 177.323 -61.2635 55.7729 170.4787 50.2445 -69.0299 -64.3782 175.3876 56.1132 54.0153 -66.2189 174.5067 67.37 -53.6498 -173.3028 -57.5625 -178.5823 61.7647 -176.0267 62.9535 -56.6995 -179.7798 0.3923 -0.1033 -179.9312 179.7787 -0.3334 0.1008 179.9888 98.6316 -84.4113 -22.1431 154.814 -137.6292 39.3279 174.5603 -5.313 -0.2751 179.8516 -174.6135 4.5039 0.2727 179.3901 0.1942 -179.9299 -179.9767 -0.1007 -0.1889 -179.3187 179.9226 0.7929 179.3468 -61.5577 60.4007 57.5255 176.621 -61.4206 -58.5834 60.5122 -177.5295 179.0785 -61.885 59.9038 56.1463 175.1827 -63.0285 -59.8595 59.1769 -179.0343</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">279</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 20503 NPrTT= 100246 LenC2= 16336 LenP2D= 48855.</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= 302 RedAO= T EigKep= 5.65D-04 NBF= 302</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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 28 out of a maximum of 279</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="147">0.00073 0.00132 0.00230 0.00308 0.00335 0.00344 0.00349 0.00363 0.00377 0.00418 0.00507 0.00747 0.00802 0.00946 0.01516 0.01846 0.01916 0.01969 0.02031 0.02066 0.02126 0.02136 0.02211 0.02467 0.02639 0.03312 0.03530 0.03699 0.04067 0.04104 0.04327 0.04508 0.04618 0.04756 0.04824 0.04889 0.05033 0.05289 0.05394 0.05416 0.05436 0.05458 0.05466 0.05519 0.05534 0.05584 0.05685 0.05720 0.05724 0.08328 0.08799 0.09070 0.09185 0.09528 0.09659 0.12155 0.12606 0.12766 0.12869 0.12989 0.13018 0.15359 0.15550 0.15884 0.15928 0.15963 0.15999 0.16003 0.16029 0.16042 0.16059 0.16098 0.16112 0.16182 0.16237 0.16406 0.17256 0.17591 0.19296 0.20397 0.21138 0.21998 0.22035 0.22141 0.22203 0.22274 0.22816 0.23015 0.23225 0.23427 0.24258 0.24738 0.25032 0.25172 0.25929 0.26899 0.27533 0.28230 0.29004 0.29264 0.29325 0.29507 0.29584 0.30454 0.30579 0.31450 0.31794 0.31958 0.32125 0.32235 0.32295 0.32387 0.32434 0.32564 0.32618 0.32648 0.32675 0.32811 0.32889 0.32968 0.33029 0.33051 0.33133 0.33415 0.33943 0.34080 0.34232 0.34281 0.34328 0.34436 0.34726 0.34766 0.34821 0.34857 0.34965 0.35459 0.39657 0.40820 0.42923 0.43716 0.44811 0.45056 0.45594 0.45661 0.47611 0.49359 0.87987</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.85701961D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00112173 0.00000033</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="269">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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
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                     </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">0.000032 0.000006 0.006288 0.001122</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.890534e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">22 23 13 12 16 17 11 13 39 7 9 24 25 10 26 27 11 20 21 28 14 15 13 29 30 31 32 18 19 18 37 19 38 22 33 34 23 35 36 40 41 42 43 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.8927 1.8927 1.2702 1.418 1.4716 1.4715 1.4727 1.3883 1.0211 1.5536 1.5229 1.108 1.108 1.5456 1.1079 1.1055 1.5547 1.5452 1.548 1.1108 1.4162 1.4183 1.5339 1.1096 1.107 1.1087 1.1044 1.4271 1.4286 1.4105 1.0974 1.4083 1.0976 1.5411 1.1046 1.1045 1.5408 1.1046 1.1045 1.0943 1.0943 1.1057 1.1046 1.1059 1.1075 1.1071 1.1053 1.1002 1.0992 1.1001 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">12 12 16 11 11 13 7 7 7 9 9 24 6 6 6 10 10 26 11 11 11 20 20 21 6 6 14 7 7 7 13 13 29 5 5 5 8 8 31 4 4 18 3 3 5 9 9 18 9 9 19 4 4 4 22 22 33 4 4 4 23 23 35 12 12 14 12 12 15 8 8 8 42 42 43 8 8 8 45 45 46 1 1 1 16 16 48 2 2 2 17 17 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">16 17 17 13 39 39 9 24 25 24 25 25 10 26 27 26 27 27 20 21 28 21 28 28 14 15 15 13 29 30 29 30 30 8 31 32 31 32 32 18 19 19 5 10 10 18 37 37 19 38 38 22 33 34 33 34 34 23 35 36 35 36 36 14 40 40 15 41 41 42 43 44 43 44 44 45 46 47 46 47 47 16 48 49 48 49 49 17 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">121.3688 121.264 117.3559 122.9969 118.6281 118.3722 113.9734 108.032 108.7685 109.5775 109.6957 106.5157 112.9594 109.5383 109.8586 109.4673 108.1157 106.701 111.4131 111.8639 105.5767 111.4006 108.3962 107.8981 122.0953 121.1016 116.7995 111.8884 108.6373 110.4993 107.3666 111.3296 106.9054 113.9988 109.0367 105.977 109.4448 109.9184 108.2807 121.4067 121.3537 117.2394 122.4229 122.3802 115.187 122.0911 119.2768 118.6319 122.0748 119.3282 118.5913 110.9211 111.043 109.2822 109.887 109.0505 106.5388 110.7671 111.0567 109.3523 109.9319 109.0769 106.5456 120.88 120.8466 118.2731 120.9128 120.7811 118.3016 110.95 111.1944 110.6146 108.455 108.0244 107.4706 111.0815 111.6615 110.8097 108.2803 107.0826 107.7419 109.3957 105.7821 105.9403 112.3171 112.469 110.5116 109.4509 105.843 105.9127 112.2662 112.3723 110.5826</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">16 16 17 17 12 12 12 17 17 17 12 12 12 16 16 16 13 13 13 39 39 39 11 11 39 39 9 9 9 24 24 24 25 25 25 7 7 24 24 25 25 6 6 6 26 26 26 27 27 27 20 20 20 21 21 21 28 28 28 11 11 11 21 21 21 28 28 28 11 11 11 20 20 20 28 28 28 6 6 15 15 6 6 14 14 7 7 29 29 30 30 4 4 19 19 4 4 18 18 9 9 37 37 9 9 38 38 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">18 19 18 19 22 33 34 22 33 34 23 35 36 23 35 36 8 31 32 8 31 32 3 10 3 10 10 26 27 10 26 27 10 26 27 14 15 14 15 14 15 13 29 30 13 29 30 13 29 30 5 31 32 5 31 32 5 31 32 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 18 37 18 37 19 38 19 38 3 5 3 5 3 5 14 40 14 40 15 41 15 41 12 40 12 40 12 41 12 41 1 48 49 1 48 49 1 48 49 2 50 51 2 50 51 2 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-178.071 2.1143 3.1867 -176.628 -83.8163 38.6818 155.9222 94.9732 -142.5286 -25.2882 -84.6794 37.778 155.0779 96.5297 -141.0129 -23.713 -111.2614 126.1164 9.7607 69.3702 -53.252 -169.6077 1.1903 -177.6871 -179.4398 1.6828 -65.1134 57.1893 174.0863 172.853 -64.8443 52.0527 57.6154 179.9181 -63.1849 106.1911 -73.1005 -132.6307 48.0778 -16.0295 164.6789 -173.037 -54.6793 62.3035 64.6205 -177.0218 -60.039 -51.2501 67.1075 -175.9096 62.8873 -174.714 -55.9151 -62.5407 59.858 178.6569 -179.6461 -57.2474 61.5515 178.0049 57.2065 -62.1266 -56.31 -177.1084 63.5585 62.258 -58.5404 -177.8735 66.9865 -53.9988 -174.1122 -58.4484 -179.4337 60.4529 -177.3144 61.7003 -58.4131 -179.1205 1.0142 0.1999 -179.6653 179.5675 -1.3105 0.2399 179.3618 42.7581 -138.3639 -76.3527 102.5252 166.9547 -14.1674 -179.3917 0.3823 0.4304 -179.7956 179.8218 0.6074 -0.0004 -179.2147 -0.5443 179.676 179.3218 -0.4579 -0.341 178.8923 -179.4692 -0.2358 178.9631 -63.8942 61.5317 55.7964 172.9391 -61.635 -60.6378 56.5048 -178.0692 178.3502 -64.4271 60.9764 55.2401 172.4627 -62.1337 -61.243 55.9796</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.887649"
                                 y3="-0.489785"
                                 z3="-2.937548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.53491"
                                 y3="-2.80811"
                                 z3="3.679722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.007049"
                                 y3="0.864401"
                                 z3="1.647948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.394881"
                                 y3="-1.118589"
                                 z3="0.212296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.831969"
                                 y3="-0.761919"
                                 z3="0.554521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.893264"
                                 y3="2.718299"
                                 z3="0.368308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.253798"
                                 y3="2.021996"
                                 z3="0.206266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.380852"
                                 y3="-1.384533"
                                 z3="-1.35461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.250099"
                                 y3="1.742911"
                                 z3="0.331687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.62376"
                                 y3="1.193134"
                                 z3="1.440845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.047041"
                                 y3="-1.506086"
                                 z3="0.153036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.391303"
                                 y3="-0.102341"
                                 z3="0.254352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.935819"
                                 y3="0.460689"
                                 z3="1.224794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.87793"
                                 y3="1.327426"
                                 z3="1.513753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.704222"
                                 y3="1.225584"
                                 z3="-0.891684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.14565"
                                 y3="-1.305197"
                                 z3="-1.055019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.211473"
                                 y3="-1.354176"
                                 z3="1.436995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.935775"
                                 y3="0.419368"
                                 z3="1.484097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.758972"
                                 y3="0.318325"
                                 z3="-0.938442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.612374"
                                 y3="0.074069"
                                 z3="-1.756399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.301578"
                                 y3="-2.034564"
                                 z3="-2.226936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.073327"
                                 y3="-0.131215"
                                 z3="-1.38739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.579487"
                                 y3="-2.529895"
                                 z3="2.189689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.770877"
                                 y3="3.473047"
                                 z3="-0.436827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.879952"
                                 y3="3.303169"
                                 z3="1.310871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.23897"
                                 y3="1.379815"
                                 z3="-0.696251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.038633"
                                 y3="2.785766"
                                 z3="0.026626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.338695"
                                 y3="-1.946007"
                                 z3="-1.512479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.739887"
                                 y3="1.855379"
                                 z3="2.325874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.804112"
                                 y3="0.493786"
                                 z3="1.701393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.904387"
                                 y3="-2.574586"
                                 z3="0.426997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.911127"
                                 y3="-1.130189"
                                 z3="0.755947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.412199"
                                 y3="-1.463194"
                                 z3="-1.883515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.726334"
                                 y3="-2.254704"
                                 z3="-0.987487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.263744"
                                 y3="-0.454045"
                                 z3="2.093326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.266949"
                                 y3="-1.595438"
                                 z3="1.177099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.540837"
                                 y3="1.718402"
                                 z3="2.474255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.227593"
                                 y3="1.537921"
                                 z3="-1.821005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.973612"
                                 y3="-1.027573"
                                 z3="0.084638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.398109"
                                 y3="0.122025"
                                 z3="2.423359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.07984"
                                 y3="-0.072633"
                                 z3="-1.902589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.010111"
                                 y3="0.150622"
                                 z3="-2.773234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.325842"
                                 y3="0.564579"
                                 z3="-1.080412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.688463"
                                 y3="0.660706"
                                 z3="-1.718267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.351222"
                                 y3="-1.493885"
                                 z3="-2.177216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.11189"
                                 y3="-3.071283"
                                 z3="-1.929753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.605574"
                                 y3="-2.046972"
                                 z3="-3.28035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.854128"
                                 y3="0.022774"
                                 z3="-0.620651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.516899"
                                 y3="0.819422"
                                 z3="-1.5041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.591749"
                                 y3="-3.460931"
                                 z3="1.592928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.532202"
                                 y3="-2.326765"
                                 z3="2.483839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C18H28Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.1113999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28Cl2N2O/c1-15(2)14-21-18(23)5-3-4-16-6-8-17(9-7-16)22(12-10-19)13-11-20/h6-9,15,21H,3-5,10-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,7,6,10,14,15,18,19,22,23,16,17,11,8,9,12,13,1,2,5,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,23.1/rA:51ClClO1NNCCCC3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s7;s5s8;s4;s3s5s10;s9;s9;s4;s4;s12s14;s12s15;s8;s8;s1s16;s2s17;s6;s6;s7;s7;s8;s10;s10;s11;s11;s16;s16;s17;s17;s14;s15;s5;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2520674 0.0781398 0.0714048</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-9.98728 -9.96129 -9.95849 -9.95654 -9.95531 -9.95352 -9.92212 -9.90817 -9.90776 -9.90748 -9.90709 -9.90672 -9.90488 -9.90305 -9.90032 -9.89716 -9.88450 -9.87385 -9.18157 -9.17676 -7.00705 -7.00209 -6.99346 -6.99321 -6.98872 -6.98850 -0.95936 -0.88476 -0.83222 -0.80716 -0.80127 -0.78621 -0.73797 -0.72349 -0.70074 -0.69488 -0.68191 -0.65577 -0.62842 -0.61849 -0.60773 -0.58611 -0.57615 -0.55830 -0.54509 -0.52519 -0.51951 -0.50645 -0.49383 -0.46331 -0.44665 -0.44048 -0.43501 -0.43323 -0.42493 -0.41991 -0.41032 -0.40902 -0.39698 -0.39188 -0.38703 -0.38467 -0.38228 -0.37980 -0.37295 -0.36775 -0.36515 -0.36085 -0.34873 -0.34118 -0.33761 -0.33434 -0.33059 -0.32602 -0.31833 -0.31623 -0.30692 -0.29750 -0.29326 -0.28857 -0.28690 -0.28647 -0.27222 -0.26509 -0.26381 -0.26010 -0.25367 -0.23651 -0.20654 -0.19380 -0.18048</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.04543 -0.03110 -0.00984 -0.00635 0.00918 0.04790 0.06130 0.06253 0.07953 0.08481 0.08763 0.09010 0.09325 0.09805 0.09929 0.10257 0.11305 0.11542 0.11689 0.12102 0.13095 0.13357 0.13660 0.13815 0.14183 0.14605 0.14911 0.15274 0.15764 0.16205 0.16425 0.16473 0.16860 0.17394 0.17564 0.18111 0.18622 0.18969 0.19649 0.19971 0.20156 0.20859 0.21020 0.21499 0.21967 0.22726 0.23218 0.24023 0.24212 0.24911 0.25519 0.26390 0.27046 0.27234 0.27678 0.28544 0.28807 0.29969 0.30521 0.30941 0.31249 0.32143 0.32178 0.32431 0.33096 0.33308 0.33739 0.34169 0.34825 0.35537 0.36166 0.36411 0.36942 0.37551 0.37858 0.38697 0.39830 0.39984 0.40655 0.41164 0.41910 0.42012 0.42652 0.43611 0.43807 0.44092 0.44854 0.44951 0.45569 0.46724 0.47255 0.47832 0.48099 0.49752 0.51432 0.52186 0.53392 0.53795 0.55146 0.55635 0.56564 0.58102 0.59117 0.61174 0.61851 0.62856 0.63853 0.64937 0.66324 0.66676 0.68021 0.69282 0.70234 0.70832 0.71258 0.71869 0.74192 0.76585 0.77506 0.78164 0.80350 0.81730 0.83041 0.85749 0.86260 0.87165 0.87383 0.89469 0.90837 0.91639 0.92039 0.93004 0.94303 0.95063 0.95773 0.96917 0.97486 0.97874 0.99407 1.00210 1.02147 1.02890 1.03885 1.05497 1.05983 1.06675 1.07017 1.07613 1.08859 1.09991 1.12151 1.12452 1.12703 1.13710 1.14920 1.15681 1.16365 1.16580 1.19526 1.20584 1.22161 1.22520 1.24989 1.26757 1.27842 1.30615 1.34549 1.36461 1.38885 1.41959 1.45289 1.49033 1.51573 1.56621 1.73291 5.89393 5.89522 5.89836 5.90102 5.90967 5.91405 8.67894 8.69792 22.31735 22.45712 22.47503 22.48865 22.49268 22.55341 22.57526 22.58136 22.60531 22.61466 22.61555 22.63580 22.65039 22.67329 22.67881 22.68781 22.73990 22.80582 31.50184 31.55296 41.58303 217.56192 217.58379</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="302">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="302">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="cc:eigenvalues" size="302">-100.70115 -100.69629 -18.72172 -14.03654 -14.01078 -9.98728 -9.96129 -9.95849 -9.95654 -9.95531 -9.95352 -9.92212 -9.90817 -9.90776 -9.90748 -9.90709 -9.90672 -9.90488 -9.90305 -9.90032 -9.89716 -9.88450 -9.87385 -9.18157 -9.17676 -7.00705 -7.00209 -6.99346 -6.99321 -6.98872 -6.98850 -0.95936 -0.88476 -0.83222 -0.80716 -0.80127 -0.78621 -0.73797 -0.72349 -0.70074 -0.69488 -0.68191 -0.65577 -0.62842 -0.61849 -0.60773 -0.58611 -0.57615 -0.55830 -0.54509 -0.52519 -0.51951 -0.50645 -0.49383 -0.46331 -0.44665 -0.44048 -0.43501 -0.43323 -0.42493 -0.41991 -0.41032 -0.40902 -0.39698 -0.39188 -0.38703 -0.38467 -0.38228 -0.37980 -0.37295 -0.36775 -0.36515 -0.36085 -0.34873 -0.34118 -0.33761 -0.33434 -0.33059 -0.32602 -0.31833 -0.31623 -0.30692 -0.29750 -0.29326 -0.28857 -0.28690 -0.28647 -0.27222 -0.26509 -0.26381 -0.26010 -0.25367 -0.23651 -0.20654 -0.19380 -0.18048 -0.04543 -0.03110 -0.00984 -0.00635 0.00918 0.04790 0.06130 0.06253 0.07953 0.08481 0.08763 0.09010 0.09325 0.09805 0.09929 0.10257 0.11305 0.11542 0.11689 0.12102 0.13095 0.13357 0.13660 0.13815 0.14183 0.14605 0.14911 0.15274 0.15764 0.16205 0.16425 0.16473 0.16860 0.17394 0.17564 0.18111 0.18622 0.18969 0.19649 0.19971 0.20156 0.20859 0.21020 0.21499 0.21967 0.22726 0.23218 0.24023 0.24212 0.24911 0.25519 0.26390 0.27046 0.27234 0.27678 0.28544 0.28807 0.29969 0.30521 0.30941 0.31249 0.32143 0.32178 0.32431 0.33096 0.33308 0.33739 0.34169 0.34825 0.35537 0.36166 0.36411 0.36942 0.37551 0.37858 0.38697 0.39830 0.39984 0.40655 0.41164 0.41910 0.42012 0.42652 0.43611 0.43807 0.44092 0.44854 0.44951 0.45569 0.46724 0.47255 0.47832 0.48099 0.49752 0.51432 0.52186 0.53392 0.53795 0.55146 0.55635 0.56564 0.58102 0.59117 0.61174 0.61851 0.62856 0.63853 0.64937 0.66324 0.66676 0.68021 0.69282 0.70234 0.70832 0.71258 0.71869 0.74192 0.76585 0.77506 0.78164 0.80350 0.81730 0.83041 0.85749 0.86260 0.87165 0.87383 0.89469 0.90837 0.91639 0.92039 0.93004 0.94303 0.95063 0.95773 0.96917 0.97486 0.97874 0.99407 1.00210 1.02147 1.02890 1.03885 1.05497 1.05983 1.06675 1.07017 1.07613 1.08859 1.09991 1.12151 1.12452 1.12703 1.13710 1.14920 1.15681 1.16365 1.16580 1.19526 1.20584 1.22161 1.22520 1.24989 1.26757 1.27842 1.30615 1.34549 1.36461 1.38885 1.41959 1.45289 1.49033 1.51573 1.56621 1.73291 5.89393 5.89522 5.89836 5.90102 5.90967 5.91405 8.67894 8.69792 22.31735 22.45712 22.47503 22.48865 22.49268 22.55341 22.57526 22.58136 22.60531 22.61466 22.61555 22.63580 22.65039 22.67329 22.67881 22.68781 22.73990 22.80582 31.50184 31.55296 41.58303 217.56192 217.58379</array>
                     <matrix cols="302"
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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">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  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>
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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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  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">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</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">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</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">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7041 -0.9276 -2.4069</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0915</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-180.3208 -153.2030 -166.8872</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.1234 -15.3036 4.4367</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.5172 13.6007 -0.0835 -11.1234 -15.3036 4.4367</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">145.3767 138.2163 -94.5361 82.7640 0.7444 -79.3916 112.2184 75.9693 -42.6445 -32.5214</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15687.5761 -2430.9052 -3372.3820 -1253.2628 -337.6410 -812.6035 266.5880 290.5286 325.4460 -2914.8013 -3480.4878 -1025.7896 129.7680 177.0239 -417.7747</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.958012"
                                 y3="-0.295246"
                                 z3="-3.255353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.232875"
                                 y3="-3.631811"
                                 z3="3.127913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.958851"
                                 y3="1.703717"
                                 z3="0.480511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.654839"
                                 y3="-0.780035"
                                 z3="0.166302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.270523"
                                 y3="-0.522744"
                                 z3="0.513378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.747406"
                                 y3="2.975654"
                                 z3="0.926151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.10459"
                                 y3="2.462562"
                                 z3="0.370713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="5.611798"
                                 y3="-1.702805"
                                 z3="-1.291315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.406472"
                                 y3="1.999587"
                                 z3="0.739098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.63373"
                                 y3="1.221046"
                                 z3="1.124097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.578475"
                                 y3="-1.083431"
                                 z3="0.134342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.583745"
                                 y3="0.130056"
                                 z3="0.354245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.048964"
                                 y3="0.838469"
                                 z3="0.672829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.945961"
                                 y3="1.256671"
                                 z3="1.817407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.982853"
                                 y3="1.782731"
                                 z3="-0.538566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.225714"
                                 y3="-1.026295"
                                 z3="-1.167509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.257491"
                                 y3="-1.495242"
                                 z3="1.302295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.00263"
                                 y3="0.33922"
                                 z3="1.640825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.044267"
                                 y3="0.87859"
                                 z3="-0.736444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.338399"
                                 y3="-0.636865"
                                 z3="-2.376004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.642369"
                                 y3="-2.902584"
                                 z3="-1.421394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.276489"
                                 y3="0.043627"
                                 z3="-1.522438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.456823"
                                 y3="-2.769564"
                                 z3="1.63239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.509786"
                                 y3="3.932659"
                                 z3="0.420839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.868135"
                                 y3="3.209272"
                                 z3="2.002468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.997777"
                                 y3="2.223454"
                                 z3="-0.70581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.866407"
                                 y3="3.260218"
                                 z3="0.444917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.646439"
                                 y3="-2.08364"
                                 z3="-1.426973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.684118"
                                 y3="1.458141"
                                 z3="2.206933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.932302"
                                 y3="0.371946"
                                 z3="1.012793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.871538"
                                 y3="-1.852068"
                                 z3="0.877619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.297589"
                                 y3="-0.247651"
                                 z3="0.198372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.43577"
                                 y3="-1.047679"
                                 z3="-1.939241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.705384"
                                 y3="-2.021079"
                                 z3="-1.180939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.316307"
                                 y3="-0.845921"
                                 z3="2.193975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.295085"
                                 y3="-1.776355"
                                 z3="1.048927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.534093"
                                 y3="1.396844"
                                 z3="2.824895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.603598"
                                 y3="2.344545"
                                 z3="-1.401801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.492178"
                                 y3="-1.163339"
                                 z3="0.675884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.367935"
                                 y3="-0.205559"
                                 z3="2.516803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.454537"
                                 y3="0.772928"
                                 z3="-1.745429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.399038"
                                 y3="-1.078082"
                                 z3="-3.388067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.064525"
                                 y3="0.193103"
                                 z3="-2.312291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.328207"
                                 y3="-0.204518"
                                 z3="-2.251162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.587963"
                                 y3="-2.573193"
                                 z3="-1.342039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.827913"
                                 y3="-3.664463"
                                 z3="-0.639918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.7558"
                                 y3="-3.39425"
                                 z3="-2.404812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.145532"
                                 y3="0.015504"
                                 z3="-0.848339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.849641"
                                 y3="1.055953"
                                 z3="-1.558549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.485964"
                                 y3="-3.503941"
                                 z3="0.813756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.418205"
                                 y3="-2.549137"
                                 z3="1.917014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                        </bondArray>
                        <formula concise="C18H28Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.1113999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28Cl2N2O/c1-15(2)14-21-18(23)5-3-4-16-6-8-17(9-7-16)22(12-10-19)13-11-20/h6-9,15,21H,3-5,10-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,7,6,10,14,15,18,19,22,23,16,17,11,8,9,12,13,1,2,5,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,23.1/rA:51ClClO1NNCCCC3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s7;s5s8;s4;s3s5s10;s9;s9;s4;s4;s12s14;s12s15;s8;s8;s1s16;s2s17;s6;s6;s7;s7;s8;s10;s10;s11;s11;s16;s16;s17;s17;s14;s15;s5;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2220733 0.0732668 0.0693353</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= 271 271 271 271 272 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 20503 NPrTT= 100246 LenC2= 16038 LenP2D= 47629.</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= 302 RedAO= T EigKep= 5.83D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 268 268 268 268 270 MxSgAt= 51 MxSgA2= 51.</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">-1805.73061187875</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.78847853045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057866651704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.06870899077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280230460313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.24833621139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.820372779380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.78859151673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.540255305343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.17885948237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390267965637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19750972058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018650238211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19831316094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000803440360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19854106659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227905652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19854957761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008511020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19863820347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088625865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19864135495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003151477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19863963501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001719946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19864248637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002851360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19864259110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19864259579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19864259613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19864259611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.19864259619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-1806.19864260</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.799828516913e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.516951020523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.775753718063e+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">IVT=      295888 IEndB=      295888 NGot=   939524096 MDV=   939336355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939336355 LenY=   939244710</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.70457129e-01 -3.64931827e-01 -9.46947461e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">17 17 8 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019138649 -0.004671998 -0.032673017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017716362 -0.009158800 0.033127117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059462451 0.026988724 0.022808843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018706703 0.012174939 0.000269063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014045980 0.001294970 -0.005033485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000406552 0.012663037 -0.003310606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005945154 0.007094400 -0.004838906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006646411 -0.005165524 0.002111683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005341812 0.010643606 0.002608062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004620276 -0.000544648 0.009646706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004429716 -0.004461969 0.008430106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007077162 -0.016222534 -0.000603091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050503686 -0.030608817 -0.012766479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228200 0.001582768 0.003929731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001954917 0.001110077 -0.003729863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013648077 -0.012847512 0.000089485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005649093 0.000741835 -0.005204554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003949296 -0.003393171 0.005525218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002175083 -0.003088448 -0.005268623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005455441 0.004244665 0.001443657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001878655 -0.003231329 -0.003397907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012735760 0.012593816 0.026158798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016643105 0.001203748 -0.020865663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000766305 -0.001828236 -0.000611830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230239 -0.002384072 0.000284694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001489114 -0.000396254 -0.000475365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094551 -0.001341750 0.001157836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005512157 0.002576266 0.002020039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002168447 -0.000825528 -0.004658868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001173471 -0.001393781 -0.003753612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000327365 0.001434903 -0.001979089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010334329 0.000346344 -0.003209490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008290770 0.000870234 0.004487330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001833035 0.006533559 0.000163502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000817181 -0.004532777 -0.003236685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006279645 -0.000964095 -0.001096192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001335487 0.002344040 0.003160430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841274 0.002080292 -0.003821163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008638560 -0.000160920 0.001316416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000409402 -0.001468296 0.003134295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201130 -0.000116254 -0.002977678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001931927 -0.000299101 -0.007234420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003158525 0.001413306 0.002744741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006978263 0.002456372 0.000516431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007022177 0.005172189 0.000937603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000977881 -0.007382962 0.002199081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001395479 0.000383345 -0.005884893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001725682 -0.002305124 -0.000604517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000407534 -0.004784998 0.000465129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001505869 0.004067699 0.000148958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003893327 0.001563767 -0.001648954</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059462451</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010366315</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">-1806.22027095168</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22030192487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030973191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22060998058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308055708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22060758398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002396599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22061325618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005672201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22061358427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22061403246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000448183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22061404453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22061404531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22061404544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22061404550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1806.22061405</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.798986261269e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.415475510777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.725620108322e+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">IVT=      295888 IEndB=      295888 NGot=   939524096 MDV=   939336355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939336355 LenY=   939244710</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">Fock matrices will be formed incrementally for  20 cycles.</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="302">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string" dictRef="x:label" size="302">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="302">-100.696114 -100.695196 -18.722426 -14.042348 -14.021954 -9.992497 -9.967066 -9.965979 -9.960515 -9.960459 -9.958884 -9.926434 -9.909501 -9.909166 -9.908871 -9.908568 -9.908252 -9.907339 -9.903329 -9.899166 -9.894584 -9.888856 -9.877016 -9.174712 -9.173793 -7.000373 -6.999458 -6.986947 -6.986693 -6.986030 -6.985768 -0.935120 -0.889485 -0.836913 -0.784173 -0.783358 -0.770962 -0.730377 -0.721187 -0.703659 -0.693471 -0.677567 -0.657641 -0.633108 -0.615219 -0.610053 -0.591540 -0.577987 -0.554890 -0.544395 -0.525882 -0.514765 -0.508475 -0.495676 -0.465411 -0.445642 -0.439676 -0.435670 -0.431290 -0.425469 -0.417655 -0.411612 -0.406358 -0.395231 -0.385996 -0.384496 -0.383293 -0.379509 -0.377770 -0.367445 -0.365931 -0.358014 -0.357498 -0.348644 -0.342532 -0.337503 -0.332480 -0.329391 -0.322464 -0.317803 -0.313946 -0.305477 -0.293570 -0.289138 -0.288178 -0.286721 -0.283257 -0.269138 -0.264764 -0.261552 -0.260527 -0.253554 -0.231321 -0.209705 -0.194366 -0.178647 -0.047434 -0.041064 -0.036924 -0.019202 -0.015268 0.047202 0.060014 0.060246 0.080169 0.087235 0.089629 0.092679 0.098209 0.099817 0.104903 0.106710 0.108254 0.109815 0.116945 0.120009 0.123185 0.130110 0.132605 0.139938 0.141917 0.148226 0.150678 0.152949 0.155986 0.160922 0.163425 0.167507 0.169404 0.171147 0.175424 0.180693 0.184682 0.186902 0.190203 0.192827 0.196285 0.201459 0.207084 0.211908 0.218247 0.224613 0.225162 0.230869 0.237096 0.240225 0.249723 0.257954 0.262463 0.273956 0.280375 0.285387 0.288449 0.292938 0.299092 0.299816 0.310127 0.317340 0.319084 0.320599 0.323618 0.325584 0.327024 0.333305 0.341302 0.345782 0.355540 0.361584 0.364004 0.367634 0.377016 0.379217 0.391471 0.399877 0.403705 0.406153 0.409106 0.417818 0.420304 0.425042 0.432055 0.435565 0.438563 0.445495 0.447360 0.456987 0.462279 0.472106 0.478150 0.489954 0.508141 0.510066 0.515606 0.530648 0.546808 0.553526 0.558611 0.574700 0.581721 0.603091 0.618065 0.623061 0.638957 0.644972 0.659352 0.664969 0.678422 0.680662 0.703723 0.706174 0.709374 0.717876 0.738571 0.759730 0.764443 0.792625 0.812147 0.812651 0.824426 0.843910 0.848960 0.865703 0.866826 0.891098 0.897516 0.907247 0.913769 0.934844 0.937963 0.951816 0.962150 0.966777 0.971020 0.986087 0.990515 1.002550 1.013778 1.030354 1.031676 1.038503 1.049710 1.060891 1.062885 1.075801 1.092863 1.097575 1.106139 1.115433 1.126102 1.136592 1.147983 1.153276 1.158013 1.162989 1.178937 1.181508 1.196686 1.219296 1.239368 1.258766 1.268826 1.307179 1.331883 1.356095 1.381321 1.431570 1.450488 1.484997 1.508521 1.546442 1.728909 5.896232 5.897606 5.898815 5.901873 5.916140 5.917447 8.649986 8.666371 22.311105 22.444099 22.470223 22.481212 22.489714 22.554572 22.571365 22.573744 22.600381 22.608634 22.612320 22.627479 22.640574 22.658671 22.671169 22.677334 22.729980 22.790927 31.500105 31.539729 41.580231 217.523377 217.541892</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="302">137.017154 137.017154 29.117636 22.047238 22.045713 15.957988 15.957655 15.957655 15.958035 15.958222 15.957288 15.958553 15.954312 15.954688 15.954836 15.954758 15.954929 15.960015 15.956090 15.957120 15.958188 15.957307 15.957172 21.398426 21.398428 20.479977 20.479972 20.497419 20.497768 20.497424 20.497774 2.446216 1.784099 2.091732 1.788875 2.176664 2.235660 1.448266 1.457266 2.055563 1.671240 1.686217 1.729647 1.744352 1.381385 1.567377 1.655025 1.580701 1.409504 1.513921 1.517517 1.356258 1.347234 1.142569 1.303022 1.272176 1.092915 1.126446 1.178275 1.143378 1.269264 1.203728 1.324038 1.237582 1.151788 1.133237 1.363715 1.231646 1.139769 1.723689 1.380921 1.452289 1.536071 1.368083 1.367731 1.092277 1.294804 1.625607 1.195944 1.359616 1.378157 1.332018 1.335776 1.291735 1.288713 1.285949 1.310582 2.043728 2.335382 2.291663 2.291796 1.689138 1.138865 1.966473 2.330963 1.609992 1.818755 2.014646 2.055448 2.070327 2.086319 1.213745 1.140971 1.111535 1.394737 1.268454 1.227498 1.090808 1.378238 1.291640 1.297586 1.157586 1.409577 1.360355 1.323931 1.289157 1.140563 1.151977 1.197095 1.160931 1.185016 1.241806 1.354661 1.045405 1.296587 1.162342 1.242859 1.317460 1.112646 1.393553 1.255148 1.183382 1.294343 1.228451 1.278848 1.333163 1.428537 1.167008 1.246097 1.406160 1.265585 1.415766 1.408091 1.395321 1.111462 1.380972 1.477735 1.558364 1.565858 1.380695 1.586143 1.557796 1.287508 1.375418 1.458164 1.453752 1.597065 1.748980 1.694585 1.763417 1.733894 1.503912 1.223268 1.704134 1.637270 1.696958 1.564127 1.890699 2.156961 2.154852 2.451403 2.307249 1.761816 2.139210 2.009391 1.968849 2.121387 2.261300 1.957936 1.848114 2.311250 1.995999 1.924435 2.157139 2.377972 1.942616 2.355371 2.290484 2.262040 1.942846 2.382862 2.397582 2.226248 1.779315 2.139367 2.258726 1.972571 2.381479 1.959800 2.701489 2.980154 2.619075 2.789968 2.361408 2.302466 2.163656 2.450026 2.398889 2.733005 3.186142 2.656047 3.101067 2.387003 2.871627 2.396485 2.559173 2.513809 2.774343 2.549170 2.779334 2.857874 2.823982 2.936200 2.888332 2.925488 2.948929 2.856594 2.967117 2.989671 3.023108 3.110786 2.996637 3.002772 3.170925 3.017281 2.848672 2.919295 2.884331 3.047046 2.830898 2.763308 2.710342 2.931442 2.673688 2.701844 2.832529 2.832855 2.661503 2.664617 2.632338 2.697020 2.686152 2.712302 2.773012 2.617076 2.826598 2.753911 2.724705 2.655574 2.645157 2.749130 2.871470 2.769836 2.738189 2.765824 2.819145 2.858393 3.393941 3.288801 4.117168 5.168534 16.530762 16.521792 16.521762 16.527521 16.558720 16.563421 34.760300 34.768446 57.409553 57.408679 57.408842 57.407331 57.413802 57.412910 57.380425 57.408058 57.406234 57.385646 57.397891 57.397969 57.396766 57.375626 57.383909 57.375717 57.399545 57.383960 80.073689 80.070052 105.844212 561.707963 561.728224</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.798986261269D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17887.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T14:29:24.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="302">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="302">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="302">0.74381 1.22406 0.97374 1.01203 1.08148 0.92272 1.79900 1.80199 1.78761 0.22771 0.22748 0.22844 0.87489 0.91266 0.73227 0.87981 0.94640 0.62991 0.74381 1.22407 0.97366 1.01218 1.08031 0.92177 1.79689 1.80251 1.78927 0.22786 0.22755 0.22837 0.84838 0.91804 0.75252 0.83315 0.96484 0.67204 1.13242 0.85927 0.96872 0.83511 1.12539 1.21288 1.08032 0.24531 0.40297 0.36736 1.15925 0.83098 0.81538 0.77622 1.01281 1.12042 0.91614 0.17679 0.30716 0.05536 1.15920 0.83112 0.82661 0.71173 0.97151 1.01916 1.11125 0.15262 0.19268 0.39447 1.17424 0.81415 0.71988 0.69574 0.86523 0.88881 0.93208 0.07687 0.15052 0.26137 1.17431 0.81420 0.72742 0.61090 0.88146 0.89762 0.87735 0.12376 0.16488 0.13229 1.17435 0.81420 0.72769 0.52845 0.88476 0.87405 0.84981 0.10372 0.03979 0.02451 1.17434 0.81398 0.75402 0.36809 0.85930 0.83393 0.91581 0.00693 0.04242 -0.28856 1.17422 0.81412 0.72274 0.66572 0.88987 0.90916 0.89504 0.10882 0.19172 0.14786 1.17434 0.81425 0.72873 0.64253 0.83105 0.89643 0.89724 0.13703 0.19226 0.09192 1.17439 0.81405 0.76499 0.32624 0.82646 0.79991 0.95312 0.05331 0.02786 -0.19091 1.17451 0.81398 0.79166 0.24154 0.90763 0.82603 0.76558 0.05318 0.07479 0.13344 1.17437 0.81395 0.75094 0.55354 0.85721 0.83431 0.93643 0.16484 0.21362 0.16208 1.17435 0.81397 0.74945 0.55494 0.85923 0.83563 0.93578 0.17774 0.19335 0.14813 1.17436 0.81421 0.73330 0.64157 0.88767 0.90334 0.83256 0.14657 0.14395 0.14189 1.17434 0.81421 0.73310 0.64734 0.88766 0.91146 0.82881 0.16582 0.12350 0.09271 1.17428 0.81404 0.74566 0.53042 0.87576 0.85994 0.91870 0.16548 0.17964 0.11841 1.17428 0.81404 0.74544 0.52956 0.87281 0.85954 0.92087 0.12890 0.20941 0.12420 1.17422 0.81430 0.72582 0.68620 0.92505 0.87439 0.92356 0.23428 0.12932 0.21583 1.17423 0.81432 0.72667 0.67923 0.89564 0.91362 0.91146 0.18019 0.21049 0.21169 1.17435 0.81414 0.73176 0.76485 0.90398 0.94106 0.79193 0.20844 0.17580 0.11278 1.17440 0.81408 0.73455 0.76752 0.90422 0.93205 0.78664 0.19923 0.20129 0.11628 0.51236 0.27105 0.51277 0.27685 0.51532 0.27842 0.51249 0.25346 0.51127 0.29257 0.50695 0.26364 0.51022 0.25507 0.51387 0.27564 0.50246 0.24300 0.50985 0.24841 0.50942 0.23874 0.50923 0.24852 0.51062 0.23941 0.51936 0.23604 0.51957 0.23865 0.50178 0.20274 0.52038 0.24277 0.52039 0.24864 0.51566 0.26899 0.51215 0.24814 0.51560 0.27443 0.51639 0.28538 0.51575 0.26475 0.51399 0.25934 0.51032 0.21790 0.50748 0.19761 0.50818 0.21805 0.50886 0.20037</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="302">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="302">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="302">0.74383 1.22404 0.97397 1.01234 1.08141 0.92879 1.80015 1.80202 1.78522 0.22801 0.22782 0.22911 0.88483 0.90904 0.69568 0.93485 0.96769 0.63252 0.74383 1.22404 0.97397 1.01235 1.08137 0.92878 1.79916 1.79847 1.78974 0.22804 0.22814 0.22877 0.87289 0.86346 0.75316 0.90686 0.90706 0.72120 1.13251 0.85920 0.97153 0.85741 1.15180 1.17365 1.05478 0.32509 0.35683 0.39333 1.15909 0.83120 0.80388 0.73240 1.06029 1.09765 0.93304 0.21760 0.28452 0.05273 1.15919 0.83113 0.82521 0.71410 0.98108 0.96622 1.15622 0.16723 0.10500 0.47911 1.17426 0.81417 0.71951 0.69914 0.86023 0.89222 0.92122 0.08849 0.16717 0.24070 1.17431 0.81424 0.72562 0.62169 0.87806 0.87898 0.89390 0.09958 0.11812 0.16786 1.17437 0.81420 0.72750 0.53903 0.89459 0.85797 0.84683 0.11683 0.02934 0.02260 1.17438 0.81403 0.75298 0.39208 0.85086 0.83246 0.90357 0.01386 0.03760 -0.28453 1.17426 0.81415 0.72403 0.66169 0.86591 0.90569 0.90763 0.09692 0.17500 0.20134 1.17432 0.81424 0.73077 0.63778 0.79866 0.93948 0.89413 0.10251 0.18483 0.11516 1.17440 0.81410 0.76418 0.32480 0.81094 0.81414 0.94344 0.03175 0.05778 -0.17668 1.17459 0.81406 0.79054 0.25113 0.89468 0.83625 0.73488 0.07344 0.02004 0.15580 1.17440 0.81399 0.75043 0.56719 0.84967 0.83072 0.92794 0.18560 0.18007 0.17548 1.17439 0.81398 0.74932 0.57304 0.84887 0.83680 0.92509 0.16429 0.20818 0.12838 1.17432 0.81424 0.73455 0.63245 0.90430 0.91586 0.81893 0.13820 0.14319 0.11493 1.17432 0.81424 0.73452 0.63274 0.90510 0.86835 0.86611 0.15744 0.09006 0.14593 1.17431 0.81408 0.74448 0.53718 0.86844 0.86723 0.90181 0.17115 0.20031 0.09566 1.17431 0.81407 0.74437 0.54254 0.87404 0.85153 0.91168 0.14598 0.18045 0.13425 1.17426 0.81435 0.72521 0.69136 0.92136 0.89582 0.88711 0.23489 0.16666 0.17251 1.17427 0.81435 0.72492 0.68998 0.89477 0.88774 0.91782 0.19165 0.17622 0.23962 1.17450 0.81406 0.73721 0.77016 0.90870 0.94223 0.72501 0.19717 0.19748 0.11715 1.17450 0.81406 0.73731 0.77010 0.91549 0.87121 0.78874 0.20342 0.14792 0.16283 0.51251 0.27167 0.51356 0.28272 0.51409 0.27576 0.51036 0.24110 0.51541 0.28532 0.50771 0.26844 0.51317 0.26647 0.51488 0.27094 0.50737 0.23867 0.51262 0.23945 0.51378 0.23925 0.51237 0.23861 0.51378 0.23880 0.51661 0.25091 0.51625 0.25051 0.49781 0.20701 0.51812 0.25206 0.51818 0.25169 0.51115 0.28199 0.51026 0.26247 0.50989 0.27679 0.51080 0.28689 0.51127 0.27726 0.51056 0.26549 0.51079 0.22119 0.51096 0.19558 0.51084 0.22138 0.51132 0.19723</matrix>
                  </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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl Cl O N N C C C C C C C C 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">-0.061298 -0.061296 -0.276140 -0.172406 -0.384483 -0.577122 -0.372363 -0.023267 0.512713 -0.526616 -0.391885 0.441145 0.254603 -0.455473 -0.422338 -0.390965 -0.388810 -0.374624 -0.373219 -0.683512 -0.711346 -0.583677 -0.585588 0.215824 0.203723 0.210150 0.248535 0.199269 0.223852 0.220362 0.214181 0.253959 0.247933 0.246968 0.249026 0.247415 0.232482 0.233245 0.295178 0.229825 0.230130 0.206862 0.227270 0.213324 0.202304 0.211477 0.223959 0.268020 0.293464 0.267780 0.291450</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">-3.42887892e-01 -9.24303605e-01 7.06643816e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8715 -2.3493 0.1796</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5122</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-175.7539 -160.4337 -163.3223</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.2171 -5.3585 5.3360</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2506 6.0696 3.1810 -20.2171 -5.3585 5.3360</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">178.3683 143.3226 -19.6411 79.6874 -44.5780 14.3449 138.0733 72.3481 -46.0290 -28.9347</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15965.6778 -3487.3554 -3018.4076 -1343.0185 -345.4765 -840.1821 289.5633 67.8970 280.1093 -3325.8943 -3420.8247 -1138.1003 150.8025 182.6585 -354.1374</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">-1806.220614</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.061E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.291E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.87763,4.5126004,2.3650295,-15.0308836,-3.9839356,3.9672098</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H28Cl2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3428879 -0.9243036 0.0706644</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.95801204"
                        y3="-0.29524609"
                        z3="-3.25535345">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006971 0.000000807 0.000009268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009059 -0.000000555 -0.000001824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013426 -0.000012103 0.000000835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005439 0.000015191 0.000004662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006841 -0.000024345 -0.000009120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017007 0.000025918 0.000004860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012608 -0.000003540 -0.000006266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000645 -0.000000527 0.000005620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001677 -0.000009885 0.000007903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027086 0.000000847 0.000014986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004895 0.000006496 -0.000010762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003655 -0.000004487 0.000007608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000024141 0.000037372 -0.000016805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003287 -0.000002531 -0.000005340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007818 -0.000001344 -0.000003271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013409 -0.000020065 -0.000008464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005391 -0.000009760 0.000011906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010604 -0.000003173 -0.000001948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005078 0.000001100 -0.000000277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001506 0.000016233 -0.000022140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015054 0.000011722 0.000003728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003155 -0.000008051 -0.000005597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001664 -0.000005402 0.000014727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001836 -0.000006827 0.000001060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001522 -0.000007180 -0.000001110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000561 0.000001852 0.000000154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001398 0.000000688 -0.000005505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003570 0.000010469 -0.000003042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004872 0.000005969 -0.000004060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003647 0.000003740 -0.000006534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003835 -0.000002569 -0.000006134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001919 0.000003936 -0.000002393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000011218 -0.000002486 0.000005119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001807 -0.000001285 0.000004379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005929 -0.000002529 0.000002079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002541 -0.000005516 0.000001974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001583 0.000001176 0.000002395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001273 -0.000002607 0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000194 0.000007870 0.000000276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001371 -0.000009459 0.000003464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000002552 -0.000000657 0.000002462</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000003837 0.000000668 0.000005125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000205 0.000004271 -0.000002734</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000005183 -0.000001334 0.000000696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000002880 0.000004625 -0.000003016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000001190 0.000001721 -0.000008926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000001137 -0.000005913 0.000006869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000002822 -0.000005433 0.000005424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000001764 0.000000626 0.000002672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000002716 -0.000000524 0.000001672</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.23287466"
                        y3="-3.63181118"
                        z3="3.12791326"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.95885072"
                        y3="1.70371661"
                        z3="0.48051079"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.65483883"
                        y3="-0.78003513"
                        z3="0.16630235"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.27052299"
                        y3="-0.52274387"
                        z3="0.51337765"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.74740611"
                        y3="2.97565384"
                        z3="0.92615073"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10459036"
                        y3="2.46256222"
                        z3="0.37071343"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.61179782"
                        y3="-1.7028049"
                        z3="-1.29131475"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.40647229"
                        y3="1.99958709"
                        z3="0.73909794"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.63372976"
                        y3="1.22104569"
                        z3="1.12409716"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.5784753"
                        y3="-1.08343082"
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                  <atom elementType="C"
                        id="a12"
                        x3="-2.58374529"
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                        z3="0.35424531"/>
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                        id="a13"
                        x3="4.04896376"
                        y3="0.83846858"
                        z3="0.67282904"/>
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                        id="a14"
                        x3="-0.94596143"
                        y3="1.25667119"
                        z3="1.81740655"/>
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                        id="a15"
                        x3="-0.98285329"
                        y3="1.78273065"
                        z3="-0.53856633"/>
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                        id="a16"
                        x3="-4.22571407"
                        y3="-1.02629493"
                        z3="-1.16750936"/>
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                        x3="-4.25749056"
                        y3="-1.4952421"
                        z3="1.30229468"/>
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                        x3="-2.00263005"
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                        z3="-0.73644378"/>
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                        y3="3.93265942"
                        z3="0.42083866"/>
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                        y3="3.20927168"
                        z3="2.00246756"/>
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                        x3="1.99777652"
                        y3="2.22345352"
                        z3="-0.70580973"/>
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                        z3="0.44491679"/>
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                        id="a40"
                        x3="-2.36793456"
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                        id="a42"
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                        y3="-1.07808161"
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                        id="a43"
                        x3="6.06452477"
                        y3="0.19310309"
                        z3="-2.31229141"/>
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                        id="a44"
                        x3="4.32820712"
                        y3="-0.20451801"
                        z3="-2.25116191"/>
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                        id="a45"
                        x3="3.58796309"
                        y3="-2.57319318"
                        z3="-1.3420387"/>
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                        id="a46"
                        x3="4.8279127"
                        y3="-3.66446278"
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                        id="a47"
                        x3="4.75579961"
                        y3="-3.39425024"
                        z3="-2.40481226"/>
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                        id="a48"
                        x3="-6.14553238"
                        y3="0.01550423"
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                        id="a49"
                        x3="-4.84964137"
                        y3="1.05595317"
                        z3="-1.55854884"/>
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                        id="a50"
                        x3="-3.48596394"
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                        id="a51"
                        x3="-2.4182049"
                        y3="-2.5491367"
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.1113999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H28Cl2N2O/c1-15(2)14-21-18(23)5-3-4-16-6-8-17(9-7-16)22(12-10-19)13-11-20/h6-9,15,21H,3-5,10-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,7,6,10,14,15,18,19,22,23,16,17,11,8,9,12,13,1,2,5,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,23.1/rA:51ClClO1NNCCCC3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s7;s5s8;s4;s3s5s10;s9;s9;s4;s4;s12s14;s12s15;s8;s8;s1s16;s2s17;s6;s6;s7;s7;s8;s10;s10;s11;s11;s16;s16;s17;s17;s14;s15;s5;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278927</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H28Cl2N2O)]</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>
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                        id="a1"
                        x3="-5.95801"
                        y3="-0.29525"
                        z3="-3.25535"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.23287"
                        y3="-3.63181"
                        z3="3.12791"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.95885"
                        y3="1.70372"
                        z3="0.48051"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.65484"
                        y3="-0.78004"
                        z3="0.1663"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.27052"
                        y3="-0.52274"
                        z3="0.51338"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.74741"
                        y3="2.97565"
                        z3="0.92615"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10459"
                        y3="2.46256"
                        z3="0.37071"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.6118"
                        y3="-1.70281"
                        z3="-1.29131"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.40647"
                        y3="1.99959"
                        z3="0.7391"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.63373"
                        y3="1.22105"
                        z3="1.1241"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.57848"
                        y3="-1.08343"
                        z3="0.13434"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.58375"
                        y3="0.13006"
                        z3="0.35425"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.04896"
                        y3="0.83847"
                        z3="0.67283"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.94596"
                        y3="1.25667"
                        z3="1.81741"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.98285"
                        y3="1.78273"
                        z3="-0.53857"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.22571"
                        y3="-1.02629"
                        z3="-1.16751"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.25749"
                        y3="-1.49524"
                        z3="1.30229"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.00263"
                        y3="0.33922"
                        z3="1.64083"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.04427"
                        y3="0.87859"
                        z3="-0.73644"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.3384"
                        y3="-0.63687"
                        z3="-2.3760"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.64237"
                        y3="-2.90258"
                        z3="-1.42139"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.27649"
                        y3="0.04363"
                        z3="-1.52244"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.45682"
                        y3="-2.76956"
                        z3="1.63239"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.50979"
                        y3="3.93266"
                        z3="0.42084"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.86814"
                        y3="3.20927"
                        z3="2.00247"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.99778"
                        y3="2.22345"
                        z3="-0.70581"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.86641"
                        y3="3.26022"
                        z3="0.44492"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.64644"
                        y3="-2.08364"
                        z3="-1.42697"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.68412"
                        y3="1.45814"
                        z3="2.20693"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.9323"
                        y3="0.37195"
                        z3="1.01279"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.87154"
                        y3="-1.85207"
                        z3="0.87762"/>
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                        id="a32"
                        x3="6.29759"
                        y3="-0.24765"
                        z3="0.19837"/>
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                        id="a33"
                        x3="-3.43577"
                        y3="-1.04768"
                        z3="-1.93924"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.70538"
                        y3="-2.02108"
                        z3="-1.18094"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.31631"
                        y3="-0.84592"
                        z3="2.19398"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.29509"
                        y3="-1.77636"
                        z3="1.04893"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.53409"
                        y3="1.39684"
                        z3="2.8249"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.6036"
                        y3="2.34455"
                        z3="-1.4018"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.49218"
                        y3="-1.16334"
                        z3="0.67588"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.36794"
                        y3="-0.20556"
                        z3="2.5168"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.45454"
                        y3="0.77293"
                        z3="-1.74543"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.39904"
                        y3="-1.07808"
                        z3="-3.38807"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.06452"
                        y3="0.1931"
                        z3="-2.31229"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.32821"
                        y3="-0.20452"
                        z3="-2.25116"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.58796"
                        y3="-2.57319"
                        z3="-1.34204"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.82791"
                        y3="-3.66446"
                        z3="-0.63992"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.7558"
                        y3="-3.39425"
                        z3="-2.40481"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.14553"
                        y3="0.0155"
                        z3="-0.84834"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.84964"
                        y3="1.05595"
                        z3="-1.55855"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.48596"
                        y3="-3.50394"
                        z3="0.81376"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.41821"
                        y3="-2.54914"
                        z3="1.91701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <formula concise="C18H28Cl2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.1113999999998</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/C18H28Cl2N2O/c1-15(2)14-21-18(23)5-3-4-16-6-8-17(9-7-16)22(12-10-19)13-11-20/h6-9,15,21H,3-5,10-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,7,6,10,14,15,18,19,22,23,16,17,11,8,9,12,13,1,2,5,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,23.1/rA:51ClClO1NNCCCC3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s7;s5s8;s4;s3s5s10;s9;s9;s4;s4;s12s14;s12s15;s8;s8;s1s16;s2s17;s6;s6;s7;s7;s8;s10;s10;s11;s11;s16;s16;s17;s17;s14;s15;s5;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/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-26781.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=000278927-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278927</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">35 35 16 14 14 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="51">3 3 0 2 2 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000214 0.000066 0.084444 0.024214</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.919138e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2084.6484987668</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">688</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H28Cl2N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.440046"
                                 y3="-2.632358"
                                 z3="2.273845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.225105"
                                 y3="4.115583"
                                 z3="-0.52688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.562995"
                                 y3="-0.74424"
                                 z3="-1.261478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.270725"
                                 y3="0.114715"
                                 z3="0.038898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.624424"
                                 y3="0.929671"
                                 z3="0.061061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.516866"
                                 y3="-1.873004"
                                 z3="-2.64257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.816576"
                                 y3="-1.687024"
                                 z3="-1.811976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.855177"
                                 y3="0.848598"
                                 z3="2.280781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.262714"
                                 y3="-1.350877"
                                 z3="-1.954373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.186507"
                                 y3="-0.202006"
                                 z3="-1.595615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.866548"
                                 y3="1.257872"
                                 z3="0.780914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.106352"
                                 y3="-0.364135"
                                 z3="-0.613611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.556864"
                                 y3="-0.046002"
                                 z3="-0.924287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.377857"
                                 y3="-0.15581"
                                 z3="-2.363281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.311027"
                                 y3="-2.040299"
                                 z3="-0.855652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.841321"
                                 y3="-0.586527"
                                 z3="1.200051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.971933"
                                 y3="1.318078"
                                 z3="-0.435882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.528952"
                                 y3="0.337292"
                                 z3="-1.714221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.464923"
                                 y3="-1.571294"
                                 z3="-0.198548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.725323"
                                 y3="-0.682113"
                                 z3="2.446871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.757638"
                                 y3="1.597992"
                                 z3="3.074506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.756321"
                                 y3="-1.741983"
                                 z3="0.750016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.328247"
                                 y3="2.590991"
                                 z3="0.146603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.399438"
                                 y3="-2.953408"
                                 z3="-2.858441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.643637"
                                 y3="-1.368319"
                                 z3="-3.620749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.703005"
                                 y3="-2.18619"
                                 z3="-0.829419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.663004"
                                 y3="-2.181133"
                                 z3="-2.323389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.841881"
                                 y3="1.162415"
                                 z3="2.683093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.243686"
                                 y3="0.296993"
                                 z3="-2.585067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.394872"
                                 y3="0.314768"
                                 z3="-1.019751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.056175"
                                 y3="2.346973"
                                 z3="0.696959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.6751"
                                 y3="0.723609"
                                 z3="0.251235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.044906"
                                 y3="-0.97331"
                                 z3="1.860476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.431127"
                                 y3="0.126483"
                                 z3="1.803048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.972628"
                                 y3="1.367589"
                                 z3="-1.539385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.029998"
                                 y3="1.272743"
                                 z3="-0.122408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.028695"
                                 y3="0.407389"
                                 z3="-3.212892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.145741"
                                 y3="-2.976824"
                                 z3="-0.510794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.775155"
                                 y3="1.448677"
                                 z3="0.289023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.970153"
                                 y3="1.270011"
                                 z3="-2.078837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.865919"
                                 y3="-2.161969"
                                 z3="0.630814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.753811"
                                 y3="-0.967752"
                                 z3="3.514681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.540182"
                                 y3="-1.211372"
                                 z3="1.921462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.768986"
                                 y3="-1.040091"
                                 z3="2.02229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.746465"
                                 y3="1.286769"
                                 z3="2.747038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.840536"
                                 y3="2.69495"
                                 z3="2.950397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.832275"
                                 y3="1.374612"
                                 z3="4.154434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.635159"
                                 y3="-1.385926"
                                 z3="0.192071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.216067"
                                 y3="-2.504866"
                                 z3="0.171706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.425977"
                                 y3="2.644135"
                                 z3="1.241109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.276671"
                                 y3="2.702932"
                                 z3="-0.153372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                        </bondArray>
                        <formula concise="C18H28Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.1113999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28Cl2N2O/c1-15(2)14-21-18(23)5-3-4-16-6-8-17(9-7-16)22(12-10-19)13-11-20/h6-9,15,21H,3-5,10-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,7,6,10,14,15,18,19,22,23,16,17,11,8,9,12,13,1,2,5,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,23.1/rA:51ClClO1NNCCCC3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s7;s5s8;s4;s3s5s10;s9;s9;s4;s4;s12s14;s12s15;s8;s8;s1s16;s2s17;s6;s6;s7;s7;s8;s10;s10;s11;s11;s16;s16;s17;s17;s14;s15;s5;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2220733 0.0732668 0.0693353</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= 20503 NPrTT= 100246 LenC2= 16038 LenP2D= 47629.</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= 302 RedAO= T EigKep= 5.83D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 268 268 268 268 268 MxSgAt= 51 MxSgA2= 51.</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">-1805.75466668664</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.18438382008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.570282866560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.84036059481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.655976774730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.08522034534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244859750529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.11180986277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026589517436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.21235416377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100544300993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.21937700078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007022837010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22015007632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000773075547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22037493022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224853898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22038928676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014356538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22047863926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089352503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22047754386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001095404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22047963327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002089413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22048250752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002874243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22048275642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22048276228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22048276264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.22048276271</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">-1806.22048276268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1806.22048276</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.798986841961e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.415476261948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.725620438458e+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">IVT=      296392 IEndB=      296392 NGot=   939524096 MDV=   939335851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939335851 LenY=   939244206</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">Fock matrices will be formed incrementally for  20 cycles.</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</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= 939523280 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 3.46D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 7.99D+01 2.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 1.74D-01 3.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 7.82D-05 6.37D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 7.11D-09 6.10D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 5.54D-13 8.22D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 5.33D-16 1.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 701 with 156 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 238.42 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">270.421 -23.487 231.690 -32.903 -7.680 213.158</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">405.928 -68.673 404.892 -75.576 -31.102 369.688</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">PT6492.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T14:56:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-100.69611 -100.69521 -18.72241 -14.04234 -14.02194 -9.99249 -9.96707 -9.96598 -9.96052 -9.96045 -9.95887 -9.92643 -9.90948 -9.90916 -9.90886 -9.90856 -9.90823 -9.90734 -9.90332 -9.89916 -9.89458 -9.88885 -9.87702 -9.17471 -9.17381 -7.00037 -6.99947 -6.98695 -6.98669 -6.98604 -6.98578 -0.93511 -0.88948 -0.83691 -0.78416 -0.78336 -0.77096 -0.73037 -0.72119 -0.70366 -0.69347 -0.67757 -0.65764 -0.63311 -0.61522 -0.61005 -0.59154 -0.57799 -0.55489 -0.54439 -0.52588 -0.51476 -0.50847 -0.49566 -0.46541 -0.44564 -0.43967 -0.43567 -0.43128 -0.42546 -0.41765 -0.41161 -0.40636 -0.39523 -0.38599 -0.38450 -0.38329 -0.37951 -0.37777 -0.36745 -0.36593 -0.35801 -0.35750 -0.34864 -0.34253 -0.33750 -0.33248 -0.32939 -0.32246 -0.31780 -0.31394 -0.30547 -0.29357 -0.28914 -0.28818 -0.28672 -0.28325 -0.26914 -0.26477 -0.26154 -0.26053 -0.25355 -0.23132 -0.20970 -0.19436 -0.17865</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.04743 -0.04106 -0.03692 -0.01920 -0.01527 0.04721 0.06002 0.06024 0.08019 0.08724 0.08963 0.09269 0.09822 0.09982 0.10491 0.10671 0.10826 0.10982 0.11695 0.12001 0.12319 0.13012 0.13260 0.13995 0.14192 0.14823 0.15067 0.15296 0.15599 0.16093 0.16344 0.16751 0.16942 0.17116 0.17543 0.18070 0.18470 0.18693 0.19021 0.19284 0.19630 0.20147 0.20709 0.21192 0.21826 0.22462 0.22517 0.23088 0.23709 0.24024 0.24973 0.25797 0.26247 0.27396 0.28039 0.28539 0.28848 0.29294 0.29910 0.29982 0.31016 0.31736 0.31910 0.32060 0.32363 0.32559 0.32703 0.33331 0.34132 0.34579 0.35556 0.36161 0.36402 0.36763 0.37703 0.37924 0.39152 0.39992 0.40371 0.40616 0.40913 0.41782 0.42033 0.42508 0.43206 0.43558 0.43858 0.44548 0.44736 0.45700 0.46229 0.47212 0.47816 0.48996 0.50816 0.51009 0.51564 0.53065 0.54682 0.55353 0.55867 0.57471 0.58174 0.60308 0.61807 0.62305 0.63898 0.64500 0.65937 0.66496 0.67841 0.68065 0.70374 0.70617 0.70940 0.71787 0.73861 0.75971 0.76444 0.79263 0.81212 0.81266 0.82445 0.84393 0.84896 0.86571 0.86683 0.89110 0.89750 0.90725 0.91379 0.93484 0.93796 0.95182 0.96214 0.96679 0.97102 0.98609 0.99051 1.00254 1.01378 1.03035 1.03166 1.03850 1.04971 1.06089 1.06288 1.07580 1.09285 1.09756 1.10614 1.11544 1.12610 1.13659 1.14799 1.15328 1.15801 1.16298 1.17894 1.18151 1.19669 1.21930 1.23937 1.25877 1.26883 1.30717 1.33189 1.35609 1.38132 1.43159 1.45049 1.48501 1.50854 1.54650 1.72895 5.89624 5.89765 5.89885 5.90186 5.91612 5.91744 8.64997 8.66636 22.31112 22.44411 22.47022 22.48121 22.48971 22.55458 22.57137 22.57376 22.60039 22.60863 22.61232 22.62748 22.64058 22.65867 22.67117 22.67733 22.73000 22.79094 31.50012 31.53973 41.58024 217.52337 217.54188</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl Cl O N N C C C C C C C C 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 H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.061276 -0.061318 -0.276201 -0.172403 -0.384536 -0.577352 -0.372204 -0.023196 0.512573 -0.526384 -0.391706 0.440923 0.254642 -0.455284 -0.422262 -0.390680 -0.388901 -0.374442 -0.373029 -0.683624 -0.711379 -0.583802 -0.585598 0.215851 0.203776 0.210093 0.248487 0.199253 0.223813 0.220311 0.214150 0.253877 0.247845 0.246929 0.249040 0.247428 0.232439 0.233191 0.295150 0.229803 0.230046 0.206896 0.227271 0.213323 0.202303 0.211477 0.223956 0.268033 0.293469 0.267785 0.291445</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl O N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.061276 -0.061318 -0.276201 -0.172403 -0.089385 -0.157725 0.086376 0.176057 0.512573 -0.082259 0.076321 0.440923 0.254642 -0.222845 -0.189071 0.104094 0.107567 -0.144639 -0.142982 -0.036135 -0.073643 -0.022300 -0.026368</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">-4.47582266e-01 7.24683193e-01 5.01336220e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.70420671e+02 -2.34871851e+01 2.31690194e+02 -3.29032544e+01 -7.68012415e+00 2.13158397e+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">-13.6352 -6.2076 -2.7182 -0.0020 -0.0016 -0.0015 6.4587 9.4027 16.7969</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="147">3.3793 9.2478 16.3628 26.2054 28.5453 35.7978 43.3868 44.8559 56.6474 59.6424 95.6645 105.4233 125.0445 134.4735 149.3815 170.9603 190.3323 206.1101 217.3821 234.7073 241.4530 246.6348 254.4323 269.8516 286.3752 343.9232 361.4675 367.2650 367.9578 377.2212 405.6912 414.7685 450.5165 506.4243 526.0399 526.6142 554.5676 598.6299 617.0779 636.0775 652.5031 686.1148 691.4092 701.3528 724.9903 770.5117 780.6482 783.4632 789.5965 797.8923 814.7765 827.1342 842.0588 876.5805 910.7416 937.5353 945.5843 950.8985 952.7126 957.5799 969.3451 981.9325 997.6599 1000.3935 1022.4555 1029.3448 1034.1951 1035.8135 1041.5378 1079.5429 1117.4907 1120.7217 1125.2979 1142.4972 1148.4422 1177.6973 1183.4373 1192.5259 1202.4934 1223.1165 1223.9639 1230.5006 1254.1031 1255.0899 1255.3080 1269.7488 1276.2686 1294.4786 1302.2677 1312.1798 1317.5452 1329.8655 1330.8065 1352.2170 1354.1373 1356.7411 1361.0507 1372.4348 1375.7939 1385.2377 1395.6622 1424.3462 1445.4366 1453.1599 1457.3754 1458.5365 1462.0973 1468.8717 1471.8597 1472.9082 1481.3119 1481.6461 1484.5477 1493.9606 1502.9749 1515.7000 1569.3294 1617.3023 1629.6389 2965.6979 2966.5880 2970.6575 2975.7307 2978.4448 2984.0038 2988.1294 3010.8492 3015.8770 3028.8047 3031.8758 3057.6281 3062.7535 3062.9683 3063.1078 3066.4647 3067.2340 3069.6504 3072.6611 3074.2282 3083.4015 3115.1032 3117.7253 3147.4331 3148.2583 3151.6514 3156.5650 3554.1310</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">6.3252 4.9022 4.4334 4.9408 11.7866 5.7498 5.2111 4.8395 3.3893 3.5660 2.8982 2.5969 2.7638 2.6641 3.9105 3.3453 1.1267 5.7530 5.8592 3.5099 2.9744 1.2516 3.1613 4.5768 3.3969 3.5681 2.2492 2.8615 2.1768 2.5985 2.7651 3.0644 3.6686 2.8983 1.8162 3.7547 2.6294 1.4895 2.7680 6.7819 5.4769 3.2506 5.1508 3.9517 2.8881 2.2582 1.1278 3.3892 1.1991 2.1558 1.2524 1.7758 2.1636 1.9147 1.2779 1.4078 1.5513 2.0517 1.9292 1.6338 2.1157 2.5234 1.4212 2.7109 2.2958 2.1351 3.0078 2.7429 1.9988 2.3221 1.6440 1.6359 1.4455 1.4840 1.7068 1.6953 1.5297 1.7044 1.2033 2.0543 1.8696 1.6627 1.1638 1.1625 1.1469 1.2632 1.3678 1.1971 1.4895 1.3581 1.5320 1.4693 1.4155 1.4711 1.2833 1.4469 1.3298 4.5639 1.2281 1.7236 1.2241 3.0971 1.1002 1.1024 1.0948 1.0948 1.0624 1.0923 1.1039 1.0552 1.3362 1.0992 1.1096 1.2305 1.1264 2.5239 6.4784 6.1476 6.3643 1.0773 1.0366 1.0602 1.0600 1.0383 1.0679 1.0637 1.0601 1.0609 1.0978 1.0999 1.0992 1.0580 1.0625 1.1001 1.0976 1.0996 1.0992 1.1031 1.0989 1.0996 1.0887 1.0885 1.1105 1.1117 1.0945 1.0942 1.0772</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H28Cl2N2O1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.343041 -0.9242186 0.0705447</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.1113999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H28Cl2N2O/c1-15(2)14-21-18(23)5-3-4-16-6-8-17(9-7-16)22(12-10-19)13-11-20/h6-9,15,21H,3-5,10-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,7,6,10,14,15,18,19,22,23,16,17,11,8,9,12,13,1,2,5,4,3/E:(1,2)(6,7)(8,9)(10,11)(12,13)(19,20)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,23.1/rA:51ClClO1NNCCCC3CCC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6;s7;s5s8;s4;s3s5s10;s9;s9;s4;s4;s12s14;s12s15;s8;s8;s1s16;s2s17;s6;s6;s7;s7;s8;s10;s10;s11;s11;s16;s16;s17;s17;s14;s15;s5;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
