<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131422</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="4.7193"
                        y3="-1.6738"
                        z3="0.3605"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6748"
                        y3="1.3617"
                        z3="1.9061"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.3030"
                        y3="0.6782"
                        z3="-0.8578"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.8798"
                        y3="2.9763"
                        z3="-0.7961"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.2029"
                        y3="-3.2748"
                        z3="-0.1643"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3048"
                        y3="-0.9025"
                        z3="0.0209"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9682"
                        y3="-1.9961"
                        z3="-0.8619"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2150"
                        y3="-1.0767"
                        z3="0.0880"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7742"
                        y3="0.5009"
                        z3="-0.3723"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.9692"
                        y3="-4.0064"
                        z3="0.1553"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7603"
                        y3="-2.2371"
                        z3="0.6797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.1216"
                        y3="-3.3280"
                        z3="1.2340"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9291"
                        y3="1.5031"
                        z3="0.5655"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3466"
                        y3="2.7787"
                        z3="0.2156"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1078"
                        y3="-0.1152"
                        z3="-0.4233"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.0660"
                        y3="0.8059"
                        z3="-1.7031"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.3448"
                        y3="3.6419"
                        z3="1.4166"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.0785"
                        y3="-4.1260"
                        z3="-0.9792"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.1560"
                        y3="-2.3979"
                        z3="0.7558"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.2414"
                        y3="2.5584"
                        z3="2.4910"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.6285"
                        y3="3.0971"
                        z3="-1.0999"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.4914"
                        y3="-0.2894"
                        z3="-0.3441"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.4917"
                        y3="2.0953"
                        z3="-2.0646"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.0161"
                        y3="-1.4296"
                        z3="0.2474"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.8132"
                        y3="2.0221"
                        z3="-0.8398"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.6802"
                        y3="2.8341"
                        z3="0.3701"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.6879"
                        y3="-1.0428"
                        z3="1.0426"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.9604"
                        y3="-1.6317"
                        z3="-1.1604"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.3964"
                        y3="-2.1575"
                        z3="-1.7864"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.3766"
                        y3="-4.2035"
                        z3="-0.7481"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.2531"
                        y3="-4.9853"
                        z3="0.5646"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.5049"
                        y3="-4.0986"
                        z3="1.7024"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.7433"
                        y3="-2.9321"
                        z3="2.0468"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.7030"
                        y3="0.7569"
                        z3="-0.9252"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.9482"
                        y3="0.0712"
                        z3="-2.4948"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.4596"
                        y3="4.2859"
                        z3="1.4191"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.2490"
                        y3="4.2448"
                        z3="1.5315"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.0367"
                        y3="-3.6292"
                        z3="-1.1690"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.3159"
                        y3="-5.0564"
                        z3="-0.4511"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.6232"
                        y3="-4.3812"
                        z3="-1.9431"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.5684"
                        y3="-3.2948"
                        z3="1.2146"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.6166"
                        y3="2.8816"
                        z3="3.3301"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.2316"
                        y3="2.2991"
                        z3="2.8870"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.9395"
                        y3="4.0968"
                        z3="-1.3826"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.7034"
                        y3="2.3182"
                        z3="-3.1069"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.2573"
                        y3="2.2104"
                        z3="-1.7643"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.1643"
                        y3="2.2205"
                        z3="0.0232"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.2120"
                        y3="1.8782"
                        z3="0.3617"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.0671"
                        y3="2.9182"
                        z3="1.2727"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.4207"
                        y3="3.6386"
                        z3="0.3766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 24 Cl 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">349.68259999999975</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/C21H24ClNO3/c1-23-8-6-15-10-19(22)20(26-13-24-2)11-17(15)18(12-23)16-5-3-4-14-7-9-25-21(14)16/h3-5,10-11,18H,6-9,12-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,26,23,21,16,12,17,10,20,19,15,7,25,14,11,9,8,6,24,22,13,1,5,4,2,3/CRV:3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:50ClOOONCCC3C3CC3CC3C3C3C3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s5;s8;s10s11;s2s9;s13;s8;s9;s14;s5;s11;s2s17;s14;s3s15;s16s21;s1s19s22;s3s4;s4;s6;s7;s7;s10;s10;s12;s12;s15;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s23;s25;s25;s26;s26;s26;/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-23954.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=000131422.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000131422</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 16 16 16 14 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 0 0 0 2 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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="53">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 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">24 13 20 22 25 25 26 7 10 18 7 8 9 27 28 29 11 15 13 16 12 30 31 12 19 32 33 14 17 21 22 34 23 35 20 36 37 38 39 40 24 41 42 43 23 44 24 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.7243 1.3718 1.4475 1.3634 1.4305 1.4318 1.4216 1.4754 1.4695 1.4681 1.5542 1.5312 1.5312 1.1001 1.0983 1.099 1.4121 1.4082 1.3813 1.3961 1.5304 1.0983 1.0983 1.5083 1.407 1.0981 1.0972 1.387 1.479 1.3825 1.3968 1.0846 1.4052 1.0865 1.5294 1.0947 1.0928 1.0959 1.0959 1.0961 1.3913 1.0886 1.095 1.0975 1.3975 1.0845 1.3875 1.0867 1.0951 1.0978 1.0939 1.0944 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">13 22 25 7 7 10 7 7 7 8 8 9 5 5 5 6 6 28 6 6 11 6 6 13 5 5 5 12 12 30 8 8 12 10 10 10 11 11 32 2 2 9 13 13 17 8 8 22 9 9 23 14 14 14 20 20 36 5 5 5 38 38 39 11 11 24 2 2 2 17 17 42 14 14 23 3 3 15 16 16 21 1 1 19 3 3 3 4 4 46 4 4 4 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">20 25 26 10 18 18 8 9 27 9 27 27 6 28 29 28 29 29 11 15 15 13 16 16 12 30 31 30 31 31 12 19 19 11 32 33 32 33 33 9 14 14 17 21 21 22 34 34 23 35 35 20 36 37 36 37 37 38 39 40 39 40 40 24 41 41 17 42 43 42 43 43 23 44 44 15 24 24 21 45 45 19 22 22 4 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">103.7157 117.2696 112.1976 113.6263 109.5681 109.438 111.6238 111.6059 106.8067 114.8221 106.8834 104.3959 114.1532 105.8035 110.6859 107.8499 111.0449 106.8655 119.6787 122.3905 117.9308 121.6719 120.6028 117.7249 113.4263 111.3123 107.9243 111.1306 105.9955 106.622 121.503 119.9766 118.5196 112.6681 107.7923 111.6084 109.3133 110.0329 105.1001 124.6054 113.3979 121.989 109.3614 120.8776 129.6792 121.4856 118.7125 119.7511 120.5979 121.6138 117.7681 99.0362 110.2543 113.9757 111.1315 111.8962 110.137 110.7799 110.7306 112.0468 106.1965 108.4467 108.4264 120.925 119.5222 119.5521 109.1661 109.2888 107.6758 111.5811 111.0914 107.942 118.1505 121.2534 120.5942 118.6718 121.2457 120.0825 120.655 119.6038 119.7359 119.2142 121.1886 119.5968 111.8028 108.9496 112.4614 106.8179 107.2107 109.4223 110.783 110.7006 108.2148 110.2331 108.2852 108.5394</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="133">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 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">20 20 13 13 13 25 25 22 22 22 26 26 26 25 25 25 10 10 10 18 18 18 7 7 7 18 18 18 7 7 7 10 10 10 8 8 8 9 9 9 27 27 27 7 7 9 9 27 27 7 7 8 8 27 27 6 6 15 15 6 6 11 11 6 6 16 16 6 6 13 13 5 5 5 30 30 30 31 31 31 8 8 8 19 19 19 8 8 12 12 2 2 9 9 13 13 13 21 21 21 13 13 17 17 8 8 34 34 9 9 35 35 14 14 14 36 36 36 37 37 37 11 11 41 41 14 14 44 44 3 3 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">13 13 20 20 20 22 22 25 25 25 25 25 25 26 26 26 7 7 7 7 7 7 10 10 10 10 10 10 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 19 19 19 19 14 14 14 14 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 20 24 24 24 24 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">9 14 17 42 43 15 24 4 46 47 3 46 47 48 49 50 6 28 29 6 28 29 12 30 31 12 30 31 38 39 40 38 39 40 5 28 29 5 28 29 5 28 29 11 15 11 15 11 15 13 16 13 16 13 16 12 19 12 19 22 34 22 34 2 14 2 14 23 35 23 35 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 24 41 24 41 17 21 17 21 20 36 37 20 36 37 23 44 23 44 3 24 3 24 21 45 21 45 2 42 43 2 42 43 2 42 43 1 22 1 22 16 45 16 45 1 19 1 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-168.4598 12.5306 -22.1483 -144.4382 98.5564 29.99 -150.0517 152.9109 -89.2608 32.232 -61.001 179.9017 62.6889 65.8252 -56.7806 -175.6084 -69.2949 172.2771 56.862 167.9543 49.5262 -65.8889 69.2127 -56.998 -173.6718 -167.9648 65.8244 -50.8494 -58.9398 -176.4954 62.3128 175.8566 58.3009 -62.8909 82.3979 -160.3458 -43.571 -147.6082 -30.352 86.4229 -34.0948 83.1615 -160.0637 -63.7003 116.2695 168.0007 -12.0295 52.7458 -127.2844 145.8731 -33.8769 -85.8189 94.4311 30.8659 -148.8842 0.9115 -179.4132 -179.0597 0.6156 179.5715 -3.0279 -0.4582 176.9424 0.6994 179.6277 -179.5437 -0.6154 -179.7477 -1.4168 0.4926 178.8236 -83.0567 156.249 41.3268 43.2502 -77.4441 167.6337 158.7062 38.0119 -76.9103 63.8831 -176.2977 -61.362 -115.7968 4.0224 118.9581 -0.3753 179.9235 179.3097 -0.3915 2.1315 179.1476 -176.9074 0.1087 -14.7166 101.885 -133.6632 168.6113 -74.7872 49.6646 0.5204 -178.9748 176.8619 -2.6334 -179.9962 0.0449 2.6297 -177.3292 0.127 179.2934 -178.2667 0.8998 22.52 143.4212 -96.0731 -93.41 27.4911 147.9968 143.0084 -96.0904 24.4153 -179.8405 -0.0491 -0.1393 179.652 -0.6327 -179.798 178.866 -0.2993 0.0439 -179.7432 -179.9983 0.2146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">292</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 21736 NPrTT= 109428 LenC2= 18669 LenP2D= 57370.</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= 316 RedAO= T EigKep= 2.78D-04 NBF= 316</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 292</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="144">0.00083 0.00087 0.00297 0.00680 0.00739 0.00798 0.01011 0.01124 0.01276 0.01335 0.01366 0.01472 0.01533 0.01667 0.01816 0.01881 0.02045 0.02066 0.02085 0.02094 0.02097 0.02121 0.02158 0.02197 0.02217 0.02234 0.02248 0.02262 0.02271 0.02995 0.03999 0.04397 0.04428 0.04563 0.04916 0.05337 0.05383 0.05519 0.05851 0.06055 0.06178 0.06699 0.07004 0.07507 0.08158 0.08348 0.08876 0.08962 0.09173 0.09472 0.09592 0.09659 0.09686 0.10248 0.10731 0.10928 0.11313 0.11474 0.11604 0.13539 0.14292 0.14959 0.15500 0.15951 0.15992 0.16000 0.16001 0.16003 0.16009 0.16022 0.16039 0.16080 0.16144 0.17391 0.19192 0.20440 0.21447 0.22097 0.22613 0.23113 0.23333 0.23485 0.23778 0.24375 0.24521 0.24966 0.24980 0.25032 0.25301 0.25664 0.26208 0.27853 0.28760 0.29107 0.29497 0.30451 0.30853 0.32482 0.33625 0.33744 0.33813 0.33846 0.33873 0.33883 0.33917 0.33923 0.33974 0.34054 0.34118 0.34144 0.34207 0.34225 0.34280 0.34299 0.34338 0.34359 0.34444 0.34485 0.34655 0.34969 0.35080 0.35201 0.35226 0.35472 0.35891 0.35995 0.36537 0.37245 0.40466 0.40910 0.41033 0.41684 0.42298 0.43186 0.44350 0.45386 0.45837 0.46148 0.46917 0.47693 0.47979 0.49010 0.50110 0.57056</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.25588727D-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">0.00098275 0.00000048</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="282">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 R52 R53 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 A94 A95 A96 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 D126 D127 D128 D129 D130 D131 D132 D133</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">0.000043 0.000007 0.004679 0.000983</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.377109e-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="53">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 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">24 13 20 22 25 25 26 7 10 18 7 8 9 27 28 29 11 15 13 16 12 30 31 12 19 32 33 14 17 21 22 34 23 35 20 36 37 38 39 40 24 41 42 43 23 44 24 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.819 1.4093 1.5058 1.3972 1.4871 1.416 1.4753 1.4822 1.4827 1.4789 1.5658 1.5394 1.5246 1.1085 1.1052 1.1206 1.4246 1.4141 1.411 1.423 1.5502 1.1209 1.1069 1.5204 1.4163 1.1058 1.1083 1.4142 1.5249 1.4047 1.4179 1.0932 1.4145 1.0963 1.5577 1.1066 1.1039 1.1047 1.105 1.1194 1.4035 1.095 1.1007 1.1052 1.4198 1.0957 1.4148 1.0951 1.1042 1.1149 1.1034 1.1099 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">13 22 25 7 7 10 7 7 7 8 8 9 5 5 5 6 6 28 6 6 11 6 6 13 5 5 5 12 12 30 8 8 12 10 10 10 11 11 32 2 2 9 13 13 17 8 8 22 9 9 23 14 14 14 20 20 36 5 5 5 38 38 39 11 11 24 2 2 2 17 17 42 14 14 23 3 3 15 16 16 21 1 1 19 3 3 3 4 4 46 4 4 4 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">20 25 26 10 18 18 8 9 27 9 27 27 6 28 29 28 29 29 11 15 15 13 16 16 12 30 31 30 31 31 12 19 19 11 32 33 32 33 33 9 14 14 17 21 21 22 34 34 23 35 35 20 36 37 36 37 37 38 39 40 39 40 40 24 41 41 17 42 43 42 43 43 23 44 44 15 24 24 21 45 45 19 22 22 4 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">106.436 117.8134 113.7408 114.8574 111.3868 111.3791 111.9113 111.2148 105.177 113.2876 107.5275 107.2034 113.3601 106.5549 111.8232 107.8146 109.6449 107.3417 119.2448 121.3485 119.4029 120.9038 123.626 115.47 113.7429 111.9031 106.6906 109.0618 108.0405 107.0961 121.6827 118.8344 119.4818 114.9093 107.8102 107.1963 108.7113 110.9309 106.9559 123.4616 112.9124 123.6259 108.7995 119.7511 131.4191 121.7546 118.6244 119.6201 122.15 118.7952 119.0542 102.2812 110.815 112.9885 111.5775 111.5844 107.6243 109.639 109.5766 113.6825 108.019 107.9158 107.8402 121.0989 119.8971 119.0025 106.7498 106.6897 106.9386 114.2217 111.9254 109.8702 118.4755 120.9558 120.5687 124.3204 117.5829 118.0873 120.5264 119.6095 119.864 119.5414 119.6352 120.8216 108.0341 110.2562 107.7543 106.2409 112.8208 111.6857 110.4455 110.761 105.4914 109.7432 110.4717 109.8604</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="132">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 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">20 20 13 13 13 25 25 22 22 22 26 26 26 25 25 25 10 10 10 18 18 18 7 7 7 18 18 18 7 7 7 10 10 10 8 8 8 9 9 9 27 27 27 7 7 9 9 27 27 7 7 8 8 27 27 6 6 15 15 6 6 11 11 6 6 16 16 6 6 13 13 5 5 5 30 30 30 31 31 31 8 8 8 19 19 19 8 8 12 12 2 2 9 9 13 13 13 21 21 21 13 13 17 17 8 8 34 34 9 9 35 35 14 14 14 36 36 36 37 37 37 11 11 41 41 14 14 44 44 3 3 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">13 13 20 20 20 22 22 25 25 25 25 25 25 26 26 26 7 7 7 7 7 7 10 10 10 10 10 10 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 19 19 19 19 14 14 14 14 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 20 24 24 24 24 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">9 14 17 42 43 15 24 4 46 47 3 46 47 48 49 50 6 28 29 6 28 29 12 30 31 12 30 31 38 39 40 38 39 40 5 28 29 5 28 29 5 28 29 11 15 11 15 11 15 13 16 13 16 13 16 12 19 12 19 22 34 22 34 2 14 2 14 23 35 23 35 11 32 33 11 32 33 11 32 33 10 32 33 10 32 33 24 41 24 41 17 21 17 21 20 36 37 20 36 37 23 44 23 44 3 24 3 24 21 45 21 45 2 42 43 2 42 43 2 42 43 1 22 1 22 16 45 16 45 1 19 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-170.7925 9.2969 -16.0209 -138.536 103.932 14.7986 -166.3461 169.574 -74.7255 47.3972 -64.221 177.4795 54.7866 65.494 -56.3005 -175.1223 -70.1007 171.4713 54.4707 162.0997 43.6717 -73.3289 66.0402 -58.1121 -174.9414 -166.1563 69.6914 -47.1379 -55.9041 -174.2957 64.9713 174.4441 56.0525 -64.6805 84.4225 -157.8803 -41.3198 -147.7533 -30.0561 86.5044 -32.0299 85.6674 -157.7722 -63.2935 115.9937 169.9969 -10.7158 51.7281 -128.9847 137.333 -42.5027 -95.5907 84.5735 22.8659 -156.9698 -0.4723 179.151 -179.7736 -0.1503 -179.2706 0.393 0.0155 179.6791 0.4822 -179.6166 -179.6693 0.2319 179.5418 -0.1713 -0.3021 179.9848 -78.7011 159.92 45.0807 46.972 -74.4069 170.7538 163.0537 41.6748 -73.1645 63.3796 -175.7337 -58.3976 -116.2413 4.6454 121.9815 0.1871 179.7376 179.8189 -0.6306 1.5024 179.7239 -178.4081 -0.1866 -11.0649 107.9746 -131.1522 170.9943 -69.9662 50.907 0.1919 -179.8454 177.9466 -2.0908 178.9352 0.0853 -0.7251 -179.5751 0.3321 -179.6044 -179.9556 0.1079 16.2493 133.9116 -100.4378 -102.2516 15.4106 141.0612 137.3107 -105.027 20.6236 179.4227 -0.0867 -0.1317 -179.6411 -0.2653 179.671 179.7719 -0.2918 1.5125 -178.9785 -179.5591</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.7193"
                                 y3="-1.6738"
                                 z3="0.3605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.6748"
                                 y3="1.3617"
                                 z3="1.9061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.3030"
                                 y3="0.6782"
                                 z3="-0.8578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.8798"
                                 y3="2.9763"
                                 z3="-0.7961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.2029"
                                 y3="-3.2748"
                                 z3="-0.1643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3048"
                                 y3="-0.9025"
                                 z3="0.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.9682"
                                 y3="-1.9961"
                                 z3="-0.8619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.2150"
                                 y3="-1.0767"
                                 z3="0.0880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7742"
                                 y3="0.5009"
                                 z3="-0.3723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.9692"
                                 y3="-4.0064"
                                 z3="0.1553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7603"
                                 y3="-2.2371"
                                 z3="0.6797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.1216"
                                 y3="-3.3280"
                                 z3="1.2340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9291"
                                 y3="1.5031"
                                 z3="0.5655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3466"
                                 y3="2.7787"
                                 z3="0.2156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.1078"
                                 y3="-0.1152"
                                 z3="-0.4233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.0660"
                                 y3="0.8059"
                                 z3="-1.7031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.3448"
                                 y3="3.6419"
                                 z3="1.4166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.0785"
                                 y3="-4.1260"
                                 z3="-0.9792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.1560"
                                 y3="-2.3979"
                                 z3="0.7558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.2414"
                                 y3="2.5584"
                                 z3="2.4910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.6285"
                                 y3="3.0971"
                                 z3="-1.0999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.4914"
                                 y3="-0.2894"
                                 z3="-0.3441">
                              <property dictRef="g:atomicType">
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                                 id="a24"
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                                 id="a25"
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                                 y3="2.0221"
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.6802"
                                 y3="2.8341"
                                 z3="0.3701">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="-1.6879"
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                                 x3="-1.3964"
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                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a32"
                                 x3="0.5049"
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                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a48"
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                                 y3="1.8782"
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                                 id="a49"
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                                 y3="2.9182"
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                                 id="a50"
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                                 y3="3.6386"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">349.68259999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24ClNO3/c1-23-8-6-15-10-19(22)20(26-13-24-2)11-17(15)18(12-23)16-5-3-4-14-7-9-25-21(14)16/h3-5,10-11,18H,6-9,12-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,26,23,21,16,12,17,10,20,19,15,7,25,14,11,9,8,6,24,22,13,1,5,4,2,3/CRV:3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:50ClOOONCCC3C3CC3CC3C3C3C3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s5;s8;s10s11;s2s9;s13;s8;s9;s14;s5;s11;s2s17;s14;s3s15;s16s21;s1s19s22;s3s4;s4;s6;s7;s7;s10;s10;s12;s12;s15;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1993101 0.1587232 0.1037323</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="316">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <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">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  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">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="316">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="316">0.74381 1.22405 0.97437 1.00976 1.08854 0.91539 1.78341 1.80285 1.80262 0.22838 0.22709 0.22743 0.68306 0.92756 0.92091 0.53578 0.93800 0.95619 1.13231 0.85933 0.94830 0.89273 1.27423 1.15151 1.02247 0.42081 0.32292 0.20022 1.13219 0.85948 0.93603 0.88335 1.21473 0.98301 1.28360 0.38500 0.12632 0.44031 1.13233 0.85941 0.94640 0.87942 1.10084 1.18212 1.15543 0.25782 0.39542 0.32615 1.15941 0.83082 0.83546 0.74749 0.96947 0.91094 1.13336 0.09910 0.04110 0.31286 1.17422 0.81388 0.71580 0.68219 0.86824 0.86475 0.92892 0.03389 0.03325 0.14870 1.17432 0.81405 0.73033 0.66805 0.94148 0.82274 0.87684 0.22346 0.05602 0.15970 1.17437 0.81369 0.75259 0.42709 0.89897 0.88961 0.80279 -0.13401 -0.11564 0.13313 1.17427 0.81379 0.74677 0.40132 0.81367 0.89552 0.92158 0.20684 -0.09677 -0.19470 1.17430 0.81414 0.73460 0.61463 0.84066 0.89312 0.91523 0.09053 0.16170 0.15178 1.17433 0.81383 0.75157 0.40840 0.91457 0.88637 0.80685 -0.13558 -0.10383 0.11288 1.17420 0.81408 0.72227 0.68160 0.91884 0.89224 0.89386 0.16922 0.17135 0.16013 1.17430 0.81357 0.76973 0.33952 0.83975 0.96864 0.79332 0.18147 0.04038 0.05206 1.17424 0.81382 0.75083 0.37175 0.82417 0.89552 0.93229 0.20534 -0.09227 -0.06289 1.17425 0.81384 0.74452 0.57982 0.91008 0.91984 0.83515 0.06942 0.24308 0.27412 1.17433 0.81396 0.74992 0.54656 0.78502 0.92423 0.92814 0.24095 0.09236 0.12565 1.17416 0.81417 0.72431 0.63306 0.94629 0.90997 0.86716 0.27470 0.13382 0.08666 1.17425 0.81425 0.73567 0.68194 0.89648 0.90217 0.90107 0.17100 0.19435 0.18200 1.17433 0.81393 0.74924 0.53322 0.92368 0.89928 0.81504 0.12451 0.20901 0.23955 1.17435 0.81410 0.74751 0.60413 0.93760 0.75994 0.91754 0.19147 0.06783 0.11923 1.17432 0.81401 0.74853 0.55445 0.78944 0.93433 0.92008 0.23433 0.18555 0.06093 1.17430 0.81386 0.77015 0.22922 0.90232 0.84966 0.83862 -0.05795 -0.12616 0.08227 1.17435 0.81410 0.74944 0.52686 0.78758 0.90748 0.93614 0.23578 -0.00765 0.14943 1.17427 0.81386 0.73628 0.72324 0.79973 0.94373 0.88594 -0.03411 0.16150 0.22776 1.17446 0.81412 0.76291 0.59319 0.82474 0.69990 1.02302 0.08471 0.06489 0.19507 1.17428 0.81435 0.74845 0.65700 0.89333 0.98693 0.79119 0.15098 0.21956 0.09750 0.51088 0.24464 0.51924 0.24883 0.51941 0.28158 0.51904 0.27446 0.52084 0.26639 0.51903 0.26056 0.51250 0.25179 0.51943 0.20984 0.52128 0.22129 0.51565 0.23985 0.51411 0.24186 0.51710 0.25183 0.51686 0.25269 0.51852 0.28819 0.51668 0.22178 0.51968 0.25233 0.51946 0.26016 0.52073 0.23095 0.52064 0.24913 0.52193 0.23377 0.51991 0.27327 0.51510 0.23615 0.52000 0.28520 0.51737 0.24878</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0709 1.1445 1.3832</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4491</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.7294 -141.6885 -155.9012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4548 9.0299 9.2186</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.6230 14.4178 0.2052 -4.4548 9.0299 9.2186</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-130.3224 28.8044 -8.3519 -75.9653 44.1019 37.6516 -54.7906 28.9700 34.4455 -0.4450</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7134.6300 -5474.2143 -1243.4559 140.2230 66.8316 -75.5336 40.2599 -68.5509 -3.9643 -2040.9972 -1396.9703 -1125.3439 141.9809 58.2315 -49.9449</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="4.829365"
                                 y3="-1.722362"
                                 z3="0.492126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.049409"
                                 y3="1.1972"
                                 z3="1.998384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.469582"
                                 y3="0.653022"
                                 z3="-0.689484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.115397"
                                 y3="2.848966"
                                 z3="-1.219408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.238885"
                                 y3="-3.267167"
                                 z3="-0.200942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.288781"
                                 y3="-0.916928"
                                 z3="0.049874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.937797"
                                 y3="-1.98917"
                                 z3="-0.888685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.235646"
                                 y3="-1.09918"
                                 z3="0.162325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.698708"
                                 y3="0.493769"
                                 z3="-0.357877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.048968"
                                 y3="-4.066305"
                                 z3="0.178211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.752979"
                                 y3="-2.294682"
                                 z3="0.739004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.162481"
                                 y3="-3.392601"
                                 z3="1.256816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.05419"
                                 y3="1.454188"
                                 z3="0.612715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.450418"
                                 y3="2.774968"
                                 z3="0.299082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.131379"
                                 y3="-0.111325"
                                 z3="-0.308364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.756609"
                                 y3="0.938189"
                                 z3="-1.708408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.717609"
                                 y3="3.529191"
                                 z3="1.597147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.20988"
                                 y3="-4.076811"
                                 z3="-0.968273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.157017"
                                 y3="-2.461203"
                                 z3="0.821584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.701835"
                                 y3="2.385255"
                                 z3="2.654291">
                              <property dictRef="g:atomicType">
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                                 id="a26"
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                                 id="a49"
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                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">349.68259999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24ClNO3/c1-23-8-6-15-10-19(22)20(26-13-24-2)11-17(15)18(12-23)16-5-3-4-14-7-9-25-21(14)16/h3-5,10-11,18H,6-9,12-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,26,23,21,16,12,17,10,20,19,15,7,25,14,11,9,8,6,24,22,13,1,5,4,2,3/CRV:3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:50ClOOONCCC3C3CC3CC3C3C3C3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s5;s8;s10s11;s2s9;s13;s8;s9;s14;s5;s11;s2s17;s14;s3s15;s16s21;s1s19s22;s3s4;s4;s6;s7;s7;s10;s10;s12;s12;s15;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 5.974611 6.359836 6.310189 8.495488 2.166703 3.594627 2.789701 3.399643 4.994258 1.120897 2.750749 2.189635 6.146305 7.449699 4.501543 5.517383 8.499089 2.817282 3.523788 7.842852 7.798808 5.029526 6.928666 4.596875 7.203085 9.123442 3.890298 3.734589 2.581432 0.000000 7.072641 6.405937 7.603028 9.794295 2.089538 4.142232 3.412850 4.281151 5.602846 1.106890 3.493392 2.165900 6.505873 7.868686 5.608746 6.396530 8.705682 2.551134 4.409607 7.793435 8.438820 6.235204 7.773218 5.704976 8.463688 10.287590 3.951676 4.164927 3.737690 1.791951 0.000000 5.164743 5.938689 6.185451 8.453074 3.436789 4.062074 4.167324 3.461345 5.552286 2.162079 2.147823 1.105810 6.267747 7.671672 4.597946 6.548496 8.337972 4.551141 2.580494 7.344414 8.407497 4.832384 7.901964 3.982652 7.233042 8.670129 3.826464 5.180129 4.421293 2.591130 2.353548 0.000000 6.016528 4.372486 6.278756 8.334874 2.656770 2.920850 3.290705 2.885436 4.328822 2.155765 2.178043 1.108291 4.837273 6.247886 4.217662 5.518777 6.812689 3.978615 3.282241 5.734888 7.114819 4.897256 6.791322 4.497043 7.014413 8.616278 2.314795 4.131377 3.953293 3.081037 2.552352 1.779314 0.000000 4.978851 3.924816 2.753550 3.993121 5.059207 2.761613 3.854609 2.162373 2.470354 5.260043 3.434758 4.731616 3.161567 3.881847 1.093153 2.658614 4.980150 6.266268 3.894996 5.083563 4.020551 2.176608 3.470494 3.423532 2.586803 4.844095 3.586511 4.367274 3.710744 5.243128 6.347452 5.567506 4.972182 0.000000 7.264967 4.640793 5.299713 6.318214 4.260259 2.812300 2.787525 3.448330 2.174763 5.090804 4.688090 5.394416 3.396436 3.904221 3.439961 1.096329 5.403387 4.891021 5.627131 5.720804 3.446285 4.659060 2.169997 5.617218 5.049275 7.454988 3.811408 2.630133 2.493558 5.013960 6.103004 6.419257 5.623878 2.878336 0.000000 9.121841 3.085637 6.951354 6.894491 7.805388 5.510721 6.811480 6.013933 4.353147 8.538649 7.169107 7.883125 3.058087 2.179255 5.740242 4.836624 1.106635 8.887850 7.932592 2.217863 3.088829 6.681109 4.347694 7.721655 6.078429 7.232160 5.434971 6.672151 7.375009 9.075544 9.384520 8.781398 7.361995 5.052253 5.912491 0.000000 10.351930 3.325274 8.246691 8.378459 7.685710 5.738976 6.772185 6.638716 4.527627 8.663874 7.800889 8.253809 3.229783 2.204197 6.650938 4.938668 1.103857 8.548748 8.791582 2.215847 3.019457 7.799806 4.350031 8.792147 7.441379 8.860151 5.558316 6.372378 7.464702 9.289597 9.416044 9.226849 7.633049 5.963718 6.023542 1.784058 0.000000 9.273104 6.012111 8.661594 10.394348 2.122665 4.010259 2.663223 5.141369 4.727625 3.400505 5.364878 4.637019 5.638772 6.640624 6.302887 5.049157 7.663654 1.104705 6.663469 7.138618 6.869256 7.452566 6.135197 7.586497 8.996329 11.232997 4.033948 2.259178 3.202353 3.828245 3.560343 5.453776 4.605362 6.480456 4.757475 8.584775 8.045849 0.000000 8.974485 6.767307 8.953674 10.940915 2.122096 4.633758 3.399810 5.401289 5.751205 2.663654 5.141003 4.031998 6.658778 7.845325 6.707117 6.299444 8.762080 1.104998 6.296498 7.997747 8.245200 7.641478 7.534010 7.439691 9.552319 11.637466 4.484540 3.540453 3.849527 3.160855 2.283728 4.544889 4.095581 7.152797 5.968497 9.625176 9.252134 1.787903 0.000000 8.476714 6.917667 8.183586 10.078037 2.184066 4.322616 2.802618 4.990398 5.292115 2.800451 4.959495 4.299140 6.461639 7.553565 6.078830 5.472235 8.712349 1.119408 6.031493 8.225584 7.672950 6.995076 6.710211 6.952796 8.729541 10.942573 4.612234 2.926243 2.752668 2.714027 2.969383 4.938875 4.686067 6.424801 4.876566 9.513479 9.242475 1.798406 1.797777 0.000000 2.899367 6.540678 4.562985 6.873505 5.031936 4.734910 5.186798 3.441732 5.985533 3.845437 2.179635 2.736079 6.717730 7.996967 3.896769 6.794592 8.701949 6.239780 1.094973 7.930758 8.607709 3.434015 8.059287 2.158468 5.867139 6.942043 4.860725 6.283673 5.075455 3.706149 4.378564 2.311568 3.520723 4.989897 6.615705 8.883754 9.723714 7.121705 6.484569 6.373602 0.000000 8.738501 2.104951 7.281506 7.851599 6.977920 5.042065 6.399482 5.549901 4.469332 7.558849 6.341854 6.718671 3.163202 3.278405 5.733313 5.535409 2.246048 8.149171 7.172197 1.100686 4.650756 6.651521 5.619646 7.309265 6.864729 7.942481 4.500659 6.426063 7.201565 8.314535 8.217003 7.488495 5.954056 5.466641 6.541679 2.431695 2.903334 7.960332 8.655295 8.967593 7.937430 0.000000 9.672266 2.111513 8.181228 8.907766 6.372287 4.819907 5.862224 5.784673 4.180748 7.245028 6.631022 6.737967 2.930949 3.015029 6.236963 5.174457 2.221144 7.306348 7.722446 1.105189 4.313406 7.397668 5.237899 8.057817 7.782275 9.228712 4.206539 5.620460 6.788985 8.072312 7.819295 7.619908 5.908441 5.917861 6.168118 3.066465 2.404654 6.914126 7.793734 8.188295 8.491610 1.805515 0.000000 9.830352 4.534042 7.235064 7.049972 7.576762 5.512630 6.270283 6.288510 3.988565 8.586675 7.687702 8.443952 3.438979 2.181070 5.926137 3.455286 2.984309 8.300914 8.578612 4.362144 1.095662 7.056077 2.190555 8.309380 6.193033 7.961868 5.914457 5.795641 6.546061 8.874799 9.521829 9.495233 8.190476 4.932858 4.350567 3.221904 3.035322 7.807360 9.250378 8.655097 9.641148 5.165047 4.842652 0.000000 8.967201 5.281843 6.436239 6.585253 6.500979 4.772186 5.056467 5.463885 3.465721 7.472257 6.846947 7.643726 3.878486 3.422620 5.090196 2.175039 4.833400 7.036357 7.706454 5.785421 2.182555 6.213481 1.095130 7.440078 5.607589 7.801234 5.556058 4.592044 4.955147 7.486545 8.458869 8.694633 7.691422 4.128948 2.487997 5.198149 5.159595 6.633044 8.102937 7.093982 8.764301 6.662494 6.257019 2.522330 0.000000 5.078697 6.020831 2.137180 2.024539 7.261363 5.136805 6.016212 4.355718 4.672260 7.322536 5.351713 6.801927 5.187384 5.417388 2.984233 4.320800 6.423102 8.356840 5.277251 6.897327 5.136984 2.877951 4.576880 4.227676 1.104185 3.344305 5.997074 6.469929 5.578687 7.055290 8.417136 7.471033 7.200011 2.411421 4.334292 6.157960 7.347008 8.590609 9.288443 8.306831 6.281027 7.156819 7.852880 5.696900 4.777580 0.000000 4.820963 5.038817 2.113160 2.114841 7.269981 4.909691 6.160771 4.074617 4.471365 7.285531 5.008218 6.440783 4.567883 4.844996 2.768288 4.624612 5.490766 8.553656 4.927922 5.783245 5.006036 2.650169 4.893657 3.928476 1.114896 2.691502 5.490715 6.670916 6.026358 7.259178 8.332349 7.068684 6.623523 2.344637 4.990176 5.069675 6.510986 8.789530 9.384870 8.728879 5.913253 5.810349 6.825895 5.598316 5.423586 1.836301 0.000000 3.830593 7.721666 2.585797 2.128646 9.341474 7.344715 8.477949 6.073055 7.318490 8.909540 6.400891 7.866636 7.511357 7.908187 4.842086 7.529196 8.382367 10.660959 5.602344 8.478741 8.110713 3.742599 7.922583 4.261225 2.746973 1.103415 7.855779 9.213714 8.179009 8.699044 9.854443 8.105004 8.248241 4.972990 7.667386 7.825460 9.421613 11.130186 11.369005 10.719101 6.211528 8.245739 9.532774 8.646841 8.336693 3.731094 3.111006 0.000000 5.168704 6.896318 3.277848 2.137559 9.457469 7.172190 8.484654 6.160294 6.842262 9.263172 6.762129 8.192511 6.724279 6.874776 4.923362 7.081229 7.134574 10.810623 6.281009 7.380805 7.127326 4.255378 7.225390 5.089523 2.685507 1.109934 7.594805 9.071043 8.355440 9.226540 10.240846 8.592904 8.360336 4.763226 7.457777 6.426827 8.119248 11.125047 11.560681 10.999707 7.035451 7.083761 8.475677 7.528267 7.697525 3.671330 2.474363 1.810224 0.000000 5.598121 8.514341 3.851517 2.062245 10.620496 8.440054 9.597664 7.345511 8.116571 10.358342 7.900457 9.391795 8.175289 8.269579 6.006853 8.123632 8.673138 11.901706 7.252952 9.050564 8.290237 5.139647 8.215206 5.911335 3.318500 1.099873 9.003889 10.196880 9.285183 10.150107 11.356077 9.737399 9.714688 5.834657 8.329440 7.962868 9.618693 12.257603 12.693131 11.944937 7.944907 8.826991 10.144886 8.611465 8.487452 4.082178 3.655879 1.810016 1.808631 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1951682 0.1476122 0.0992750</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= 308 308 308 308 308 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 21736 NPrTT= 109428 LenC2= 18516 LenP2D= 56541.</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= 316 RedAO= T EigKep= 3.22D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 308 308 308 308 308 MxSgAt= 50 MxSgA2= 50.</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">-1553.13185911699</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.23799939583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106140278835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.45539332331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.217393927480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.47826871235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022875389041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51827081862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040002106275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51974998750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001479168875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51988679917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136811672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51993885502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052055852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51994157187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002716850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51996331738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021745505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51997302539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009708018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51997247344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000551953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51997315545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000682006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51997316036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51997316116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51997316135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.51997316128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</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">-1553.51997316</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.548594444407e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.715566967518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.076723485616e+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=      322010 IEndB=      322010 NGot=   402653184 MDV=   402447987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402447987 LenY=   402347690</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">-1.60160034e+00 4.50278737e-01 5.44178501e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">17 8 8 8 7 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043777201 -0.003531382 0.002120641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012285164 -0.015064510 0.012087390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034815796 0.001163110 -0.003288988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010372768 -0.002219777 -0.028441467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003931162 -0.000348227 0.003015413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001563706 0.004302093 0.002106612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008407460 0.003462264 0.009323363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164440 0.007100205 -0.001995805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014081975 -0.036990380 -0.005344792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008574358 -0.003198753 0.015747881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001745458 -0.005936269 0.007629758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009461773 0.002050270 -0.001058078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001724582 -0.006569446 -0.016387866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005438920 0.011812674 -0.012554388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020016453 -0.008929884 0.002188429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002268378 0.011845193 -0.013073801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102090 0.002798736 0.008454179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007802517 0.000473547 0.005943644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007908153 -0.003925339 -0.000021546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006934897 0.020393836 0.039610546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002829866 0.006104505 -0.006919788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016117013 0.006897652 -0.001449031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001056668 -0.003221431 -0.014011800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018786666 -0.005539490 0.001202178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003633160 0.027514760 -0.008128142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016456934 0.000066835 0.013505287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001901803 -0.006115347 0.005192669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004075424 0.002210563 -0.001123268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009039065 0.000250290 -0.010582542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010167139 -0.000937910 -0.009367448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005135526 -0.005468521 -0.000532038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004810791 -0.003081249 0.001056993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009633595 0.000405856 0.001012056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002727301 0.004694413 -0.001716197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000934582 -0.006180348 -0.001397528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003931889 0.008006215 0.000855792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003122435 0.005257387 0.001231203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004007505 0.004860250 -0.001759912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001328320 -0.005222194 0.003577136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003789664 -0.004879192 -0.013476007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002145608 -0.003008631 0.001933280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003929886 -0.003121158 0.004615937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006586179 -0.001496678 0.001675126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002391751 0.006975757 -0.001352487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001494629 0.000828415 -0.005920142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289999 0.005768348 -0.006320196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007739611 -0.007359019 0.010108309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972745 -0.007308735 0.003018649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004679653 -0.000955475 0.011285752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002091334 0.005366173 -0.002274969</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043777201</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009974614</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54856332518</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54857890967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015584499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54857865317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000256500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54857899495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54857900893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54857901211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54857901242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54857901248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-1553.54857901</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.546871601796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.620595917253e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.030554850452e+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=      322010 IEndB=      322010 NGot=   402653184 MDV=   402447987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402447987 LenY=   402347690</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"/>
                  </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="316">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string" dictRef="x:label" size="316">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="316">-100.690955 -18.791528 -18.789396 -18.778359 -13.988268 -10.000656 -9.969271 -9.961311 -9.958164 -9.953193 -9.935715 -9.922051 -9.919220 -9.918566 -9.918484 -9.916943 -9.914390 -9.912108 -9.910767 -9.910059 -9.909016 -9.908015 -9.907918 -9.905566 -9.903603 -9.896843 -9.169815 -6.995752 -6.981899 -6.981299 -0.985864 -0.971756 -0.935878 -0.838673 -0.798218 -0.783480 -0.760172 -0.735611 -0.708379 -0.704345 -0.675384 -0.669727 -0.664110 -0.656156 -0.636851 -0.600061 -0.592019 -0.578713 -0.574177 -0.548233 -0.542801 -0.529118 -0.507638 -0.505327 -0.477107 -0.461416 -0.452579 -0.449666 -0.443470 -0.436900 -0.434405 -0.428544 -0.420898 -0.412506 -0.406294 -0.401486 -0.388296 -0.382700 -0.379679 -0.376742 -0.369050 -0.366080 -0.360293 -0.357074 -0.356155 -0.349933 -0.345233 -0.337769 -0.330870 -0.329690 -0.323385 -0.315907 -0.308517 -0.307834 -0.301301 -0.296570 -0.288738 -0.284310 -0.281837 -0.275940 -0.271500 -0.259960 -0.253243 -0.226879 -0.223007 -0.214531 -0.189709 -0.186701 -0.161893 -0.044842 -0.036841 -0.029301 -0.023948 -0.006392 0.037710 0.049016 0.065143 0.068992 0.076642 0.082316 0.088327 0.093041 0.094164 0.097646 0.098996 0.104069 0.107719 0.117146 0.125225 0.130475 0.135575 0.141642 0.143275 0.143445 0.148275 0.149717 0.152263 0.157309 0.161303 0.162724 0.172938 0.176289 0.180474 0.183885 0.187134 0.188441 0.192966 0.194464 0.196937 0.203075 0.206756 0.212006 0.213596 0.223466 0.226996 0.232758 0.238826 0.243269 0.246130 0.247184 0.250508 0.254979 0.262258 0.270190 0.274917 0.279358 0.285042 0.286334 0.291361 0.300882 0.304980 0.313288 0.314097 0.317338 0.324308 0.326195 0.328860 0.334652 0.338571 0.346655 0.349438 0.350101 0.358928 0.360565 0.365721 0.372255 0.376977 0.378514 0.383577 0.391444 0.396330 0.397929 0.404146 0.410088 0.413735 0.419082 0.420391 0.432537 0.440389 0.441427 0.448139 0.454079 0.464669 0.471791 0.476526 0.483470 0.492883 0.504474 0.506861 0.525820 0.532780 0.536551 0.557669 0.559664 0.570763 0.573083 0.590332 0.603873 0.604613 0.612726 0.620434 0.625391 0.633533 0.638640 0.649199 0.677882 0.691474 0.705177 0.710089 0.711381 0.725590 0.727560 0.748051 0.759800 0.773203 0.784405 0.796521 0.814471 0.841484 0.843477 0.853073 0.858261 0.876710 0.883967 0.899812 0.905890 0.911275 0.925988 0.929064 0.937660 0.946663 0.953045 0.962898 0.987353 0.992747 1.001209 1.010113 1.015602 1.021893 1.043605 1.045377 1.052351 1.059273 1.071284 1.078322 1.082453 1.089951 1.108359 1.118234 1.128703 1.132547 1.146261 1.157263 1.160111 1.166597 1.176287 1.190414 1.201045 1.216258 1.219180 1.235404 1.254554 1.272550 1.286103 1.303036 1.348152 1.366887 1.393818 1.454081 1.473344 1.489547 1.531210 1.542298 1.687815 1.781889 1.802857 5.891638 5.926361 5.927226 8.845717 22.292494 22.402125 22.460826 22.514048 22.526749 22.537133 22.559083 22.570428 22.589028 22.606233 22.617870 22.626450 22.631318 22.682626 22.685261 22.715830 22.723399 22.731313 22.749992 22.799667 22.830789 31.546823 41.518366 41.561416 41.569362 217.749794</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="316">137.016922 29.116702 29.115557 29.117663 22.049302 15.960290 15.955466 15.958953 15.952497 15.954991 15.958617 15.956604 15.957655 15.953141 15.958399 15.953700 15.953862 15.955237 15.955795 15.957412 15.954040 15.953677 15.954574 15.955861 15.952247 15.955897 21.398351 20.479079 20.497648 20.498100 2.435631 2.436433 2.636671 1.706079 1.861992 1.617012 2.083965 1.629707 1.532844 1.771762 1.708806 1.644687 1.816542 1.616819 1.694073 1.619016 1.598442 1.558501 1.549173 1.567589 1.494082 1.599271 1.471144 1.579011 1.515697 1.289249 1.358803 1.238280 1.288933 1.298260 1.242793 1.375616 1.330104 1.284609 1.501987 1.360104 1.296866 1.266160 1.222892 1.283812 1.321348 1.287127 1.264898 1.216295 1.444692 1.512778 1.175719 1.203415 1.333835 1.414617 1.278168 1.590374 1.752044 1.452080 1.532531 1.574493 1.886205 1.906516 1.792047 1.508344 2.009071 1.652784 2.405011 2.215313 1.268238 1.496316 1.745000 1.785993 1.668891 1.434840 1.494680 1.625475 1.674141 2.661708 1.963122 1.855547 2.311057 1.344750 1.147915 1.281264 1.300468 1.323999 1.353544 1.436480 1.646481 1.444345 1.506583 1.291177 1.383913 1.222254 1.218829 1.246082 1.460064 1.311082 1.314325 1.376685 1.402149 1.402277 1.569553 1.422418 1.591257 1.353961 1.388905 1.511730 1.317056 1.443987 1.572803 1.336316 1.341491 1.567526 1.384819 1.423273 1.430802 1.286499 1.592293 1.278989 1.473570 1.535699 1.530886 1.611067 1.259398 1.253631 1.303028 1.481064 1.534291 1.596746 1.569476 1.413666 1.549472 1.857097 1.541253 1.517997 1.614397 2.079202 1.857757 1.708456 2.124359 1.728576 1.751915 1.917430 1.991730 1.746818 1.865629 2.115674 1.853811 1.874491 1.857480 2.075603 1.703972 1.860978 2.105428 1.841722 2.061460 2.217144 1.967223 2.088695 2.002120 2.059392 2.065590 2.044804 2.016237 1.665233 2.027395 2.044439 2.039748 2.031444 1.747743 2.118250 2.117603 1.808660 2.365066 2.085941 2.050873 2.322532 2.142803 2.230959 2.096936 2.267111 2.058693 2.768638 2.115205 2.475455 2.562912 2.952338 2.316592 2.197330 2.683713 2.903005 2.658573 2.539628 2.676595 2.463088 2.325264 2.402515 2.415851 2.538275 2.311460 2.702542 2.711834 2.761636 2.909036 2.760888 2.826604 2.718456 2.951994 2.673316 2.853186 2.935753 2.953290 2.930849 2.921310 2.807128 2.906100 2.877257 2.813961 2.941892 2.768318 2.824507 2.754708 2.690045 2.745704 2.746798 2.659099 2.726320 2.613889 2.781071 2.717547 2.805509 2.715646 2.756515 2.827411 2.959515 2.706662 3.006439 2.706959 2.642357 2.910677 3.187959 3.151488 2.985698 2.916057 2.800721 2.851840 2.772443 3.089256 2.930633 2.790403 2.858373 3.021038 3.098239 3.216928 3.394769 3.707509 5.203813 5.430345 5.372392 16.518433 16.513345 16.581330 34.870820 57.408284 57.405366 57.386466 57.403523 57.400319 57.396191 57.408830 57.402148 57.415099 57.403431 57.405328 57.399838 57.393335 57.391111 57.392617 57.403315 57.396676 57.399544 57.393987 57.386458 57.391493 80.071058 105.845580 105.840927 105.842245 561.951293</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.546871601796D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13981.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T13:58:53.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl O O O N C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.010780 -0.224833 -0.244029 -0.235344 -0.039993 -0.263846 -0.466989 0.357408 0.317700 -0.390701 0.370615 -0.597773 0.027254 0.187191 -0.564122 -0.381113 -0.564306 -0.653179 -0.481795 -0.333694 -0.415985 0.523714 -0.273509 -0.432204 -0.237004 -0.533557 0.244477 0.231929 0.199007 0.206500 0.212776 0.220418 0.235719 0.270728 0.257430 0.244505 0.244027 0.231075 0.230456 0.193291 0.261531 0.227989 0.220381 0.248318 0.230235 0.244301 0.206823 0.248751 0.194799 0.233848</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                               size="316">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
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                     </list>
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                  </module>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.73759403e+00 8.47240981e-01 5.47934123e-01</array>
                  </module>
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               </property>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.894E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.379E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.0779194,12.2231235,-1.1452041,-0.0980744,4.63046,6.6775704</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H24Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.737594 0.847241 0.5479341</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
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                        x3="-3.20987967"
                        y3="-4.07681075"
                        z3="-0.96827294"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.15701711"
                        y3="-2.46120343"
                        z3="0.82158378"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.70183459"
                        y3="2.38525479"
                        z3="2.65429149"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.50019178"
                        y3="3.18776414"
                        z3="-1.0426925"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.53699342"
                        y3="-0.27694433"
                        z3="-0.22296164"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.15066859"
                        y3="2.25248216"
                        z3="-2.05208163"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.03338125"
                        y3="-1.47126032"
                        z3="0.35062649"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.98534879"
                        y3="2.02348043"
                        z3="-1.00365115"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.96519521"
                        y3="3.01655315"
                        z3="-0.02520353"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.72261293"
                        y3="-1.107671"
                        z3="1.05193205"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.90423666"
                        y3="-1.58726835"
                        z3="-1.24365062"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.28919465"
                        y3="-2.1435319"
                        z3="-1.78936237"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.41493583"
                        y3="-4.31975903"
                        z3="-0.71070613"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.42600163"
                        y3="-5.02125259"
                        z3="0.5918847"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.45719479"
                        y3="-4.17963415"
                        z3="1.72521409"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.84069399"
                        y3="-3.00466466"
                        z3="2.04284588"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.72063315"
                        y3="0.79874207"
                        z3="-0.75339226"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.49111601"
                        y3="0.23588609"
                        z3="-2.50729481"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.92157677"
                        y3="4.27318287"
                        z3="1.79066901"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.68247942"
                        y3="4.0653929"
                        z3="1.5934194"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.12538659"
                        y3="-3.48562227"
                        z3="-1.14914965"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.49054759"
                        y3="-4.97112183"
                        z3="-0.3830777"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.82230956"
                        y3="-4.42339027"
                        z3="-1.95960864"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.57350186"
                        y3="-3.37139315"
                        z3="1.26549884"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.11255258"
                        y3="2.6117129"
                        z3="3.55594138"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.72285489"
                        y3="2.07430453"
                        z3="2.94112109"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.80195039"
                        y3="4.20711347"
                        z3="-1.30791864"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.18671576"
                        y3="2.54846404"
                        z3="-3.10583941"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.4192477"
                        y3="2.0209443"
                        z3="-1.95167427"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.35643295"
                        y3="2.36603719"
                        z3="-0.14918507"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.42477758"
                        y3="2.05448079"
                        z3="0.25891975"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.37419117"
                        y3="3.41546241"
                        z3="0.82540691"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.73943158"
                        y3="3.74199629"
                        z3="-0.31504988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">349.68259999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24ClNO3/c1-23-8-6-15-10-19(22)20(26-13-24-2)11-17(15)18(12-23)16-5-3-4-14-7-9-25-21(14)16/h3-5,10-11,18H,6-9,12-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,26,23,21,16,12,17,10,20,19,15,7,25,14,11,9,8,6,24,22,13,1,5,4,2,3/CRV:3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:50ClOOONCCC3C3CC3CC3C3C3C3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s5;s8;s10s11;s2s9;s13;s8;s9;s14;s5;s11;s2s17;s14;s3s15;s16s21;s1s19s22;s3s4;s4;s6;s7;s7;s10;s10;s12;s12;s15;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s23;s25;s25;s26;s26;s26;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131422</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H24ClNO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.82937"
                        y3="-1.72236"
                        z3="0.49213"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.04941"
                        y3="1.1972"
                        z3="1.99838"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.46958"
                        y3="0.65302"
                        z3="-0.68948"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.1154"
                        y3="2.84897"
                        z3="-1.21941"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.23889"
                        y3="-3.26717"
                        z3="-0.20094"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.28878"
                        y3="-0.91693"
                        z3="0.04987"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9378"
                        y3="-1.98917"
                        z3="-0.88869"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.23565"
                        y3="-1.09918"
                        z3="0.16233"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.69871"
                        y3="0.49377"
                        z3="-0.35788"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.04897"
                        y3="-4.0663"
                        z3="0.17821"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.75298"
                        y3="-2.29468"
                        z3="0.7390"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.16248"
                        y3="-3.3926"
                        z3="1.25682"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.05419"
                        y3="1.45419"
                        z3="0.61272"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.45042"
                        y3="2.77497"
                        z3="0.29908"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.13138"
                        y3="-0.11133"
                        z3="-0.30836"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.75661"
                        y3="0.93819"
                        z3="-1.70841"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.71761"
                        y3="3.52919"
                        z3="1.59715"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.20988"
                        y3="-4.07681"
                        z3="-0.96827"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.15702"
                        y3="-2.4612"
                        z3="0.82158"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.70184"
                        y3="2.38525"
                        z3="2.65429"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.50019"
                        y3="3.18776"
                        z3="-1.04269"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.53699"
                        y3="-0.27694"
                        z3="-0.22296"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.15067"
                        y3="2.25248"
                        z3="-2.05208"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.03338"
                        y3="-1.47126"
                        z3="0.35063"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.98535"
                        y3="2.02348"
                        z3="-1.00365"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.9652"
                        y3="3.01655"
                        z3="-0.0252"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.72261"
                        y3="-1.10767"
                        z3="1.05193"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.90424"
                        y3="-1.58727"
                        z3="-1.24365"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.2892"
                        y3="-2.14353"
                        z3="-1.78936"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.41494"
                        y3="-4.31976"
                        z3="-0.71071"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.4260"
                        y3="-5.02125"
                        z3="0.59189"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4572"
                        y3="-4.17963"
                        z3="1.72521"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.84069"
                        y3="-3.00467"
                        z3="2.04285"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.72063"
                        y3="0.79874"
                        z3="-0.75339"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.49112"
                        y3="0.23589"
                        z3="-2.5073"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.92158"
                        y3="4.27318"
                        z3="1.79067"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.68248"
                        y3="4.06539"
                        z3="1.59342"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.12539"
                        y3="-3.48562"
                        z3="-1.14915"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.49055"
                        y3="-4.97112"
                        z3="-0.38308"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.82231"
                        y3="-4.42339"
                        z3="-1.95961"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.5735"
                        y3="-3.37139"
                        z3="1.2655"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.11255"
                        y3="2.61171"
                        z3="3.55594"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.72286"
                        y3="2.0743"
                        z3="2.94112"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.80195"
                        y3="4.20711"
                        z3="-1.30792"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.18672"
                        y3="2.54846"
                        z3="-3.10584"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.41925"
                        y3="2.02094"
                        z3="-1.95167"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.35643"
                        y3="2.36604"
                        z3="-0.14919"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.42478"
                        y3="2.05448"
                        z3="0.25892"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.37419"
                        y3="3.41546"
                        z3="0.82541"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.73943"
                        y3="3.7420"
                        z3="-0.31505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 24 Cl 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">349.68259999999975</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/C21H24ClNO3/c1-23-8-6-15-10-19(22)20(26-13-24-2)11-17(15)18(12-23)16-5-3-4-14-7-9-25-21(14)16/h3-5,10-11,18H,6-9,12-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,26,23,21,16,12,17,10,20,19,15,7,25,14,11,9,8,6,24,22,13,1,5,4,2,3/CRV:3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:50ClOOONCCC3C3CC3CC3C3C3C3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s5;s8;s10s11;s2s9;s13;s8;s9;s14;s5;s11;s2s17;s14;s3s15;s16s21;s1s19s22;s3s4;s4;s6;s7;s7;s10;s10;s12;s12;s15;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s23;s25;s25;s26;s26;s26;/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-24961.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=000131422-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131422</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">35 16 16 16 14 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">34.9688527 15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">3 0 0 0 2 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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">0.000248 0.000046 0.122510 0.024248</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">-9.648686e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2489.6209399999</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">732</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">99</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.829365"
                                 y3="-1.722362"
                                 z3="0.492126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.049409"
                                 y3="1.1972"
                                 z3="1.998384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.469582"
                                 y3="0.653022"
                                 z3="-0.689484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.115397"
                                 y3="2.848966"
                                 z3="-1.219408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.238885"
                                 y3="-3.267167"
                                 z3="-0.200942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.288781"
                                 y3="-0.916928"
                                 z3="0.049874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.937797"
                                 y3="-1.98917"
                                 z3="-0.888685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.235646"
                                 y3="-1.09918"
                                 z3="0.162325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.698708"
                                 y3="0.493769"
                                 z3="-0.357877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.048968"
                                 y3="-4.066305"
                                 z3="0.178211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.752979"
                                 y3="-2.294682"
                                 z3="0.739004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.162481"
                                 y3="-3.392601"
                                 z3="1.256816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.05419"
                                 y3="1.454188"
                                 z3="0.612715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.450418"
                                 y3="2.774968"
                                 z3="0.299082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.131379"
                                 y3="-0.111325"
                                 z3="-0.308364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.756609"
                                 y3="0.938189"
                                 z3="-1.708408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.717609"
                                 y3="3.529191"
                                 z3="1.597147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.20988"
                                 y3="-4.076811"
                                 z3="-0.968273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.157017"
                                 y3="-2.461203"
                                 z3="0.821584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.701835"
                                 y3="2.385255"
                                 z3="2.654291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.500192"
                                 y3="3.187764"
                                 z3="-1.042692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.536993"
                                 y3="-0.276944"
                                 z3="-0.222962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.150669"
                                 y3="2.252482"
                                 z3="-2.052082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.033381"
                                 y3="-1.47126"
                                 z3="0.350626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.985349"
                                 y3="2.02348"
                                 z3="-1.003651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.965195"
                                 y3="3.016553"
                                 z3="-0.025204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.722613"
                                 y3="-1.107671"
                                 z3="1.051932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.904237"
                                 y3="-1.587268"
                                 z3="-1.243651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.289195"
                                 y3="-2.143532"
                                 z3="-1.789362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.414936"
                                 y3="-4.319759"
                                 z3="-0.710706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.426002"
                                 y3="-5.021253"
                                 z3="0.591885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.457195"
                                 y3="-4.179634"
                                 z3="1.725214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.840694"
                                 y3="-3.004665"
                                 z3="2.042846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.720633"
                                 y3="0.798742"
                                 z3="-0.753392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.491116"
                                 y3="0.235886"
                                 z3="-2.507295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.921577"
                                 y3="4.273183"
                                 z3="1.790669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.682479"
                                 y3="4.065393"
                                 z3="1.593419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.125387"
                                 y3="-3.485622"
                                 z3="-1.14915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.490548"
                                 y3="-4.971122"
                                 z3="-0.383078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.82231"
                                 y3="-4.42339"
                                 z3="-1.959609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.573502"
                                 y3="-3.371393"
                                 z3="1.265499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.112553"
                                 y3="2.611713"
                                 z3="3.555941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.722855"
                                 y3="2.074305"
                                 z3="2.941121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.80195"
                                 y3="4.207113"
                                 z3="-1.307919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.186716"
                                 y3="2.548464"
                                 z3="-3.105839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.419248"
                                 y3="2.020944"
                                 z3="-1.951674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.356433"
                                 y3="2.366037"
                                 z3="-0.149185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.424778"
                                 y3="2.054481"
                                 z3="0.25892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.374191"
                                 y3="3.415462"
                                 z3="0.825407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.739432"
                                 y3="3.741996"
                                 z3="-0.31505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">349.68259999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24ClNO3/c1-23-8-6-15-10-19(22)20(26-13-24-2)11-17(15)18(12-23)16-5-3-4-14-7-9-25-21(14)16/h3-5,10-11,18H,6-9,12-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,26,23,21,16,12,17,10,20,19,15,7,25,14,11,9,8,6,24,22,13,1,5,4,2,3/CRV:3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:50ClOOONCCC3C3CC3CC3C3C3C3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s5;s8;s10s11;s2s9;s13;s8;s9;s14;s5;s11;s2s17;s14;s3s15;s16s21;s1s19s22;s3s4;s4;s6;s7;s7;s10;s10;s12;s12;s15;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.165046 4.842652 0.000000 8.967201 5.281842 6.436240 6.585253 6.500978 4.772185 5.056467 5.463885 3.465720 7.472257 6.846947 7.643725 3.878485 3.422620 5.090196 2.175038 4.833399 7.036357 7.706454 5.785420 2.182555 6.213480 1.095129 7.440077 5.607589 7.801234 5.556057 4.592043 4.955147 7.486545 8.458869 8.694633 7.691422 4.128948 2.487997 5.198148 5.159594 6.633044 8.102936 7.093981 8.764301 6.662493 6.257018 2.522329 0.000000 5.078697 6.020831 2.137179 2.024538 7.261362 5.136805 6.016212 4.355718 4.672260 7.322536 5.351713 6.801926 5.187384 5.417389 2.984233 4.320801 6.423102 8.356840 5.277250 6.897328 5.136984 2.877950 4.576880 4.227675 1.104185 3.344304 5.997074 6.469929 5.578688 7.055290 8.417136 7.471032 7.200011 2.411421 4.334293 6.157960 7.347008 8.590609 9.288443 8.306831 6.281027 7.156819 7.852880 5.696900 4.777581 0.000000 4.820962 5.038817 2.113160 2.114841 7.269980 4.909691 6.160771 4.074617 4.471365 7.285531 5.008218 6.440782 4.567883 4.844996 2.768288 4.624612 5.490765 8.553656 4.927921 5.783245 5.006036 2.650169 4.893657 3.928475 1.114896 2.691502 5.490714 6.670916 6.026358 7.259178 8.332350 7.068683 6.623523 2.344637 4.990176 5.069675 6.510986 8.789530 9.384871 8.728879 5.913252 5.810349 6.825895 5.598316 5.423586 1.836301 0.000000 3.830593 7.721667 2.585798 2.128647 9.341474 7.344716 8.477949 6.073055 7.318491 8.909541 6.400891 7.866636 7.511357 7.908187 4.842087 7.529197 8.382368 10.660960 5.602344 8.478741 8.110714 3.742600 7.922584 4.261225 2.746973 1.103415 7.855779 9.213715 8.179010 8.699044 9.854444 8.105004 8.248242 4.972991 7.667387 7.825460 9.421613 11.130187 11.369006 10.719102 6.211528 8.245739 9.532774 8.646841 8.336694 3.731094 3.111006 0.000000 5.168703 6.896318 3.277848 2.137559 9.457468 7.172190 8.484654 6.160294 6.842262 9.263172 6.762129 8.192511 6.724278 6.874776 4.923362 7.081229 7.134574 10.810623 6.281008 7.380805 7.127326 4.255377 7.225390 5.089523 2.685507 1.109934 7.594805 9.071043 8.355440 9.226539 10.240846 8.592904 8.360336 4.763225 7.457777 6.426827 8.119248 11.125047 11.560681 10.999706 7.035450 7.083761 8.475677 7.528266 7.697524 3.671330 2.474362 1.810224 0.000000 5.598121 8.514341 3.851517 2.062245 10.620496 8.440055 9.597665 7.345511 8.116572 10.358342 7.900457 9.391795 8.175289 8.269579 6.006853 8.123633 8.673138 11.901707 7.252952 9.050565 8.290238 5.139647 8.215207 5.911334 3.318500 1.099873 9.003889 10.196880 9.285184 10.150108 11.356078 9.737398 9.714688 5.834658 8.329440 7.962868 9.618693 12.257603 12.693131 11.944937 7.944907 8.826992 10.144886 8.611465 8.487452 4.082178 3.655880 1.810015 1.808632 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H24ClNO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.522866"
                                 y3="1.731326"
                                 z3="0.569668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.343104"
                                 y3="-1.301989"
                                 z3="1.899192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.251574"
                                 y3="-0.69236"
                                 z3="-0.612373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.958722"
                                 y3="-2.883659"
                                 z3="-1.07951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.547411"
                                 y3="3.117431"
                                 z3="-0.387835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.559506"
                                 y3="0.792145"
                                 z3="-0.061766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.197753"
                                 y3="1.833804"
                                 z3="-1.041259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0437"
                                 y3="1.00777"
                                 z3="0.098164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.927121"
                                 y3="-0.633777"
                                 z3="-0.456699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.387209"
                                 y3="3.94759"
                                 z3="0.015955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.429834"
                                 y3="2.223816"
                                 z3="0.66949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.524378"
                                 y3="3.311724"
                                 z3="1.135921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.295917"
                                 y3="-1.583789"
                                 z3="0.519154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.654822"
                                 y3="-2.91786"
                                 z3="0.217057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.887007"
                                 y3="0.030322"
                                 z3="-0.323884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.930451"
                                 y3="-1.103405"
                                 z3="-1.799917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.950585"
                                 y3="-3.65407"
                                 z3="1.519261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.507922"
                                 y3="3.893017"
                                 z3="-1.202106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.826668"
                                 y3="2.420698"
                                 z3="0.795839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.993428"
                                 y3="-2.491308"
                                 z3="2.554897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.65096"
                                 y3="-3.355551"
                                 z3="-1.117727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.285338"
                                 y3="0.226386"
                                 z3="-0.194645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.286305"
                                 y3="-2.431484"
                                 z3="-2.132081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.738072"
                                 y3="1.440759"
                                 z3="0.372915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.805743"
                                 y3="-2.077915"
                                 z3="-0.917021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.770862"
                                 y3="-3.012284"
                                 z3="0.145337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.03068"
                                 y3="0.991814"
                                 z3="0.921514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.143413"
                                 y3="1.405773"
                                 z3="-1.420795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.522303"
                                 y3="1.985354"
                                 z3="-1.922469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.728697"
                                 y3="4.198105"
                                 z3="-0.855832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.797032"
                                 y3="4.901815"
                                 z3="0.398976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.063249"
                                 y3="4.119624"
                                 z3="1.610058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.22087"
                                 y3="2.924024"
                                 z3="1.90592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.509819"
                                 y3="-0.895841"
                                 z3="-0.765399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.652214"
                                 y3="-0.410193"
                                 z3="-2.6024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.146825"
                                 y3="-4.377909"
                                 z3="1.753074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.90386"
                                 y3="-4.21003"
                                 z3="1.493255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.404786"
                                 y3="3.279936"
                                 z3="-1.402459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.826037"
                                 y3="4.791686"
                                 z3="-0.643341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.094084"
                                 y3="4.229708"
                                 z3="-2.186205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.209625"
                                 y3="3.347083"
                                 z3="1.236432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.430539"
                                 y3="-2.68939"
                                 z3="3.479791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.029572"
                                 y3="-2.196388"
                                 z3="2.801614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.923133"
                                 y3="-4.38549"
                                 z3="-1.373899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.280795"
                                 y3="-2.746966"
                                 z3="-3.18077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.272063"
                                 y3="-2.104024"
                                 z3="-1.883318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.15529"
                                 y3="-2.418011"
                                 z3="-0.077832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.201246"
                                 y3="-2.036009"
                                 z3="0.426731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.159549"
                                 y3="-3.407999"
                                 z3="0.982988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.568806"
                                 y3="-3.726684"
                                 z3="-0.104937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">349.68259999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24ClNO3/c1-23-8-6-15-10-19(22)20(26-13-24-2)11-17(15)18(12-23)16-5-3-4-14-7-9-25-21(14)16/h3-5,10-11,18H,6-9,12-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,26,23,21,16,12,17,10,20,19,15,7,25,14,11,9,8,6,24,22,13,1,5,4,2,3/CRV:3.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3/rA:50ClOOONCCC3C3CC3CC3C3C3C3CCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s5;s8;s10s11;s2s9;s13;s8;s9;s14;s5;s11;s2s17;s14;s3s15;s16s21;s1s19s22;s3s4;s4;s6;s7;s7;s10;s10;s12;s12;s15;s16;s17;s17;s18;s18;s18;s19;s20;s20;s21;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1951682 0.1476123 0.0992750</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= 21736 NPrTT= 109428 LenC2= 18516 LenP2D= 56541.</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= 316 RedAO= T EigKep= 3.22D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 306 308 308 308 308 MxSgAt= 50 MxSgA2= 50.</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">-1553.19568531594</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.27975951580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084074199862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.47604773758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196288221779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.50382875022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027781012645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54634780739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042519057170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54830346291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001955655516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54847471054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171247631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54853707376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062363225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54854108691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004013147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54857639030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035303393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54858559280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009202500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54858442777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001165038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54858587041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001442641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54858588389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54858588476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54858588505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.54858588510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1553.54858589</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.546871577131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.620595798177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.030554695161e+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=      322534 IEndB=      322534 NGot=   402653184 MDV=   402447463</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402447463 LenY=   402347166</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 402652364 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= 740000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 4.41D+02 9.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.10D+02 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 6.41D-01 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 5.37D-04 2.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 4.67D-08 2.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 6.05D-12 2.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 2.99D-15 3.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 713 with 153 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 254.30 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">272.332 -1.680 285.201 -3.457 14.150 205.365</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">443.059 -14.603 482.975 7.459 55.112 398.456</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">PT11490.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T14:47:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-100.69095 -18.79154 -18.78940 -18.77836 -13.98828 -10.00066 -9.96927 -9.96132 -9.95817 -9.95319 -9.93571 -9.92205 -9.91922 -9.91857 -9.91849 -9.91694 -9.91438 -9.91211 -9.91076 -9.91006 -9.90901 -9.90802 -9.90792 -9.90557 -9.90360 -9.89684 -9.16981 -6.99575 -6.98190 -6.98130 -0.98587 -0.97176 -0.93588 -0.83868 -0.79822 -0.78348 -0.76017 -0.73561 -0.70838 -0.70434 -0.67539 -0.66973 -0.66411 -0.65616 -0.63685 -0.60006 -0.59202 -0.57871 -0.57418 -0.54823 -0.54280 -0.52912 -0.50764 -0.50533 -0.47711 -0.46142 -0.45258 -0.44967 -0.44347 -0.43690 -0.43440 -0.42854 -0.42090 -0.41251 -0.40630 -0.40149 -0.38830 -0.38270 -0.37968 -0.37674 -0.36905 -0.36608 -0.36029 -0.35708 -0.35616 -0.34993 -0.34523 -0.33777 -0.33087 -0.32969 -0.32339 -0.31591 -0.30852 -0.30784 -0.30130 -0.29657 -0.28874 -0.28431 -0.28184 -0.27594 -0.27150 -0.25996 -0.25324 -0.22688 -0.22301 -0.21453 -0.18971 -0.18670 -0.16190</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.04484 -0.03684 -0.02930 -0.02395 -0.00639 0.03770 0.04902 0.06514 0.06899 0.07664 0.08231 0.08832 0.09304 0.09416 0.09765 0.09899 0.10407 0.10772 0.11715 0.12522 0.13047 0.13557 0.14164 0.14327 0.14344 0.14827 0.14972 0.15226 0.15731 0.16130 0.16273 0.17293 0.17629 0.18046 0.18388 0.18713 0.18844 0.19296 0.19446 0.19693 0.20307 0.20675 0.21200 0.21359 0.22345 0.22699 0.23275 0.23882 0.24326 0.24613 0.24718 0.25050 0.25496 0.26224 0.27018 0.27490 0.27935 0.28504 0.28632 0.29135 0.30086 0.30497 0.31328 0.31408 0.31733 0.32431 0.32619 0.32886 0.33464 0.33857 0.34665 0.34943 0.35010 0.35893 0.36056 0.36570 0.37225 0.37697 0.37851 0.38356 0.39144 0.39633 0.39791 0.40414 0.41007 0.41372 0.41908 0.42039 0.43253 0.44038 0.44142 0.44811 0.45410 0.46467 0.47178 0.47651 0.48346 0.49285 0.50447 0.50686 0.52582 0.53278 0.53655 0.55765 0.55966 0.57078 0.57307 0.59033 0.60384 0.60459 0.61273 0.62043 0.62540 0.63353 0.63863 0.64920 0.67786 0.69148 0.70518 0.71009 0.71139 0.72558 0.72756 0.74807 0.75978 0.77320 0.78440 0.79652 0.81447 0.84148 0.84347 0.85307 0.85826 0.87670 0.88396 0.89982 0.90590 0.91127 0.92599 0.92906 0.93766 0.94666 0.95304 0.96289 0.98735 0.99275 1.00121 1.01011 1.01561 1.02189 1.04360 1.04538 1.05235 1.05927 1.07128 1.07832 1.08245 1.08995 1.10837 1.11822 1.12870 1.13255 1.14626 1.15726 1.16010 1.16660 1.17629 1.19040 1.20103 1.21626 1.21917 1.23540 1.25455 1.27255 1.28611 1.30304 1.34814 1.36688 1.39381 1.45407 1.47334 1.48953 1.53121 1.54229 1.68781 1.78187 1.80286 5.89164 5.92636 5.92722 8.84573 22.29249 22.40212 22.46083 22.51405 22.52675 22.53713 22.55908 22.57043 22.58903 22.60623 22.61787 22.62645 22.63132 22.68262 22.68526 22.71583 22.72340 22.73131 22.74999 22.79966 22.83079 31.54681 41.51837 41.56141 41.56936 217.74980</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">Cl O O O N C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.042069 -0.268217 -0.260206 -0.245630 -0.057871 -0.281255 -0.441380 0.333898 0.316474 -0.367943 0.368657 -0.579944 0.027299 0.172944 -0.515850 -0.365026 -0.543820 -0.635245 -0.465769 -0.311109 -0.401145 0.440786 -0.268712 -0.347412 -0.199246 -0.512250 0.255808 0.224573 0.193222 0.194801 0.205975 0.214661 0.226658 0.267662 0.245281 0.239957 0.237535 0.226907 0.224416 0.190528 0.257809 0.229199 0.223669 0.240586 0.226600 0.238426 0.196048 0.256739 0.198880 0.234103</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl O O O N C C C 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="26">-0.042069 -0.268217 -0.260206 -0.245630 -0.057871 -0.025448 -0.023585 0.333898 0.316474 0.032833 0.368657 -0.138625 0.027299 0.172944 -0.248188 -0.119745 -0.066328 0.006605 -0.207959 0.141758 -0.160559 0.440786 -0.042111 -0.347412 0.235229 0.177472</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.73796631e+00 -8.72870307e-01 5.05116345e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.72332098e+02 -1.67979977e+00 2.85201477e+02 -3.45661328e+00 1.41495694e+01 2.05364583e+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">-4.7401 -2.1361 0.0018 0.0021 0.0022 7.2743 15.6893 20.0884 35.7715</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">15.5438 19.9178 35.7453 47.1368 53.5386 55.7035 80.8413 93.4881 103.1564 132.4556 141.8193 149.1580 156.5906 178.0652 179.8143 192.5805 210.5295 224.1846 230.4203 247.8046 270.7703 293.5933 310.1344 311.7063 336.0194 354.8018 387.7114 399.5744 413.2397 445.6537 454.2088 459.7945 508.0008 533.5964 544.9020 551.1120 555.2674 571.8188 591.6923 626.0327 667.8093 673.4266 722.4606 726.9784 738.0410 751.4042 774.7853 794.9035 803.7672 811.2820 838.7055 868.3418 872.4570 879.7717 883.7577 901.1553 912.4128 927.9513 941.9523 961.9638 966.1185 978.7761 980.7427 1014.3535 1029.3172 1049.4705 1055.3349 1061.9939 1062.5746 1074.4309 1105.4540 1112.4150 1122.9422 1125.0659 1130.5132 1145.1198 1157.3776 1159.4025 1178.5272 1181.6960 1191.4114 1200.4207 1201.9429 1232.7576 1241.4733 1247.7578 1255.2601 1269.6557 1273.0900 1278.8778 1291.1699 1305.7857 1312.0989 1325.8352 1338.7498 1354.0638 1365.6954 1373.6435 1376.2516 1392.7865 1399.3429 1429.6618 1431.9483 1438.8833 1453.4956 1457.7871 1462.2138 1463.9687 1464.5632 1465.0854 1468.8339 1476.4825 1480.3218 1483.4181 1485.0769 1489.6777 1570.8985 1603.8495 1607.8721 1620.8410 2844.9055 2847.6539 2867.4717 2912.0092 2957.1343 2980.8350 2993.1590 2994.1123 3014.5600 3016.9433 3017.5662 3032.9120 3044.4361 3057.9595 3058.2959 3069.6945 3076.3495 3105.7895 3125.6906 3129.8530 3136.7882 3146.9390 3159.7619 3161.2867</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">5.2093 5.0134 4.6082 3.3895 4.2107 4.7024 3.8832 2.1166 3.8615 3.9152 3.9472 1.6171 1.9778 3.9297 3.3032 5.5581 4.2092 2.9272 1.8078 2.4652 4.6211 3.7811 3.3975 6.3157 2.3167 2.5800 3.6394 3.9083 3.4330 3.9239 3.7534 3.5763 4.5878 3.5916 4.6389 5.2103 3.4960 3.1382 5.7879 5.5304 5.3308 4.4883 5.9548 4.0780 3.2985 3.2539 1.5093 3.9310 3.2488 2.7163 2.4736 2.3574 2.6337 2.0879 2.3667 3.9793 1.4157 2.6280 3.1200 2.8236 1.3358 2.8677 2.8868 3.0492 2.0386 1.8362 2.2231 2.0297 1.8223 2.5422 1.7428 1.4771 2.6243 2.0326 2.5078 2.2094 1.4980 1.1704 1.2564 1.3794 1.2518 1.4788 1.6424 1.4881 1.3767 1.2336 1.9133 2.1208 1.8154 2.5369 1.4524 1.5685 1.4867 1.3993 1.3706 1.4268 1.6552 2.8005 1.3785 3.3969 3.7990 1.1450 1.1593 2.6213 1.0519 1.0790 1.1310 1.0691 1.1580 1.1150 2.4700 1.1660 1.0693 1.1131 1.0564 2.6774 8.1861 7.1139 7.3914 8.1330 1.0712 1.0655 1.0601 1.0639 1.0385 1.0616 1.0628 1.0816 1.0660 1.0856 1.0761 1.0893 1.0989 1.0978 1.0992 1.0944 1.1007 1.1055 1.0861 1.1031 1.0918 1.0917 1.0968 1.0916</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0007 0.0012 0.0035 0.0044 0.0071 0.0086 0.0150 0.0109 0.0242 0.0405 0.0468 0.0212 0.0286 0.0734 0.0629 0.1215 0.1099 0.0867 0.0566 0.0892 0.1996 0.1920 0.1925 0.3615 0.1541 0.1914 0.3223 0.3676 0.3454 0.4592 0.4562 0.4455 0.6976 0.6025 0.8115 0.9324 0.6351 0.6046 1.1939 1.2770 1.4007 1.1993 1.8313 1.2698 1.0586 1.0824 0.5338 1.4635 1.2366 1.0533 1.0252 1.0473 1.1811 0.9521 1.0891 1.9039 0.6944 1.3333 1.6310 1.5395 0.7346 1.6186 1.6360 1.8485 1.2726 1.1916 1.4588 1.3487 1.2122 1.7291 1.2548 1.0770 1.9498 1.5158 1.8884 1.7069 1.1823 0.9270 1.0282 1.1349 1.0469 1.2555 1.3979 1.3324 1.2502 1.1316 1.7762 2.0143 1.7335 2.4446 1.4266 1.5757 1.5080 1.4493 1.4473 1.5413 1.8188 3.1134 1.5384 3.8824 4.3829 1.3789 1.4006 3.1975 1.3093 1.3510 1.4248 1.3500 1.4635 1.4101 3.1397 1.4976 1.3806 1.4432 1.3726 3.5006 11.9021 10.7816 11.2584 12.5887 5.1083 5.0908 5.1354 5.3155 5.3508 5.5574 5.6101 5.7128 5.7078 5.8216 5.7730 5.9034 6.0008 6.0482 6.0576 6.0761 6.1377 6.2826 6.2517 6.3665 6.3292 6.3701 6.4520 6.4273</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.8830 0.1175 0.6399 1.2275 1.6297 0.8910 0.5444 1.7695 1.7987 6.5423 1.6666 1.6141 0.7841 2.7525 1.7503 0.9924 3.9531 1.5210 0.1152 0.3556 0.5102 4.4584 2.4922 7.5797 10.5869 2.3671 2.6261 2.6693 2.7390 5.0943 3.8780 5.7743 1.4842 0.1809 6.6324 1.8759 1.2320 5.6947 4.7167 0.7228 0.4781 4.5322 7.9058 2.1223 13.3365 30.9297 24.6206 9.6551 34.9817 11.3152 19.6152 80.6244 47.5781 23.0729 86.9530 59.0961 2.2564 34.6454 70.8456 20.4560 1.6495 32.6851 10.8904 42.9816 4.2367 6.4440 10.0394 42.4061 35.7367 19.7444 77.8372 5.7804 4.3107 124.8124 32.0976 28.4135 55.6396 1.2920 4.8998 3.4920 24.3995 28.1381 22.4719 16.8243 1.7459 2.9342 77.7244 28.9738 19.2464 23.3458 18.2855 18.2169 8.3488 22.5744 2.8399 0.6974 60.3488 15.0640 3.5369 10.7191 4.7558 19.2056 2.6458 65.1647 9.5435 0.8555 19.1238 15.7401 3.7211 12.4308 21.6722 9.2964 37.1587 6.3509 8.7691 103.3813 2.4165 9.1418 27.2770 2.5606 43.8648 51.6369 210.9657 57.4152 57.3119 21.1241 31.6486 2.0900 60.0064 24.6920 85.3103 39.8433 30.6559 24.4239 26.1896 33.4678 36.2640 28.0437 1.9799 27.9353 18.2289 5.0359 15.6834 14.3995</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">17 8 8 8 7 6 6 6 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</array>
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                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
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                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
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                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">349.68259999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24ClNO3/c1-23-8-6-15-10-19(22)20(26-13-24-2)11-17(15)18(12-23)16-5-3-4-14-7-9-25-21(14)16/h3-5,10-11,18H,6-9,12-13H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
