<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200699</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-10.50874"
                        y3="1.34227"
                        z3="-0.03899"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.08075"
                        y3="-0.82539"
                        z3="0.06012"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.05286"
                        y3="-0.65728"
                        z3="0.33842"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.86045"
                        y3="-0.22796"
                        z3="-0.21974"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.10373"
                        y3="-1.56606"
                        z3="0.90709"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.51509"
                        y3="-0.11733"
                        z3="-0.98331"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.41323"
                        y3="-0.7768"
                        z3="1.10485"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.81423"
                        y3="0.68779"
                        z3="-0.77951"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.25534"
                        y3="-1.37914"
                        z3="0.20087"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38908"
                        y3="-0.33825"
                        z3="0.17105"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.18176"
                        y3="0.38076"
                        z3="-0.12002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7574"
                        y3="-1.02315"
                        z3="0.14126"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.30322"
                        y3="-0.44123"
                        z3="-0.37848"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.35386"
                        y3="1.74019"
                        z3="0.19452"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.59384"
                        y3="0.12843"
                        z3="-0.30855"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.88115"
                        y3="0.01069"
                        z3="0.13467"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.14144"
                        y3="-1.8877"
                        z3="-0.72113"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.63424"
                        y3="2.28907"
                        z3="0.24489"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.74997"
                        y3="1.48801"
                        z3="-0.00206"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.81067"
                        y3="-0.70477"
                        z3="-0.56274"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.3049"
                        y3="-0.20677"
                        z3="0.04353"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.51882"
                        y3="1.17751"
                        z3="0.09253"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.37776"
                        y3="-1.12548"
                        z3="-0.03088"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.83411"
                        y3="1.65458"
                        z3="0.06656"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-8.67784"
                        y3="-0.6391"
                        z3="-0.05602"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-8.88973"
                        y3="0.74727"
                        z3="-0.00702"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.29677"
                        y3="-2.45524"
                        z3="0.2683"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.74953"
                        y3="-1.9329"
                        z3="1.89425"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.72625"
                        y3="0.55574"
                        z3="-1.38146"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.68386"
                        y3="-0.91461"
                        z3="-1.74006"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.20499"
                        y3="-1.45459"
                        z3="1.48941"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.26159"
                        y3="0.02251"
                        z3="1.86333"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.60922"
                        y3="1.56594"
                        z3="-0.12814"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.17593"
                        y3="1.07136"
                        z3="-1.75743"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.39362"
                        y3="-2.04491"
                        z3="1.08112"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.30391"
                        y3="-2.03126"
                        z3="-0.69695"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.27035"
                        y3="0.32745"
                        z3="-0.70591"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2993"
                        y3="0.32061"
                        z3="1.05943"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.85301"
                        y3="-1.67888"
                        z3="-0.74858"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.88115"
                        y3="-1.69775"
                        z3="1.01333"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.49077"
                        y3="2.3677"
                        z3="0.40526"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.85638"
                        y3="0.66753"
                        z3="-0.75057"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.92281"
                        y3="0.60488"
                        z3="1.06265"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.76444"
                        y3="-2.1738"
                        z3="-1.57862"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.41864"
                        y3="-2.52854"
                        z3="0.1255"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.10195"
                        y3="-2.1334"
                        z3="-0.99393"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.76397"
                        y3="3.34339"
                        z3="0.48298"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.74613"
                        y3="1.92236"
                        z3="0.04428"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.82611"
                        y3="-1.07708"
                        z3="-1.59738"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.74365"
                        y3="-0.14865"
                        z3="-0.40649"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.84155"
                        y3="-1.58038"
                        z3="0.10094"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.69491"
                        y3="1.88072"
                        z3="0.15019"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.16479"
                        y3="-2.1921"
                        z3="-0.06668"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.02796"
                        y3="2.72739"
                        z3="0.10377"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.52603"
                        y3="-1.32291"
                        z3="-0.11304"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 29 Cl 1 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.70119999999974</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/C22H29ClN2O/c1-18-6-5-7-22(19(18)2)25-15-13-24(14-16-25)12-3-4-17-26-21-10-8-20(23)9-11-21/h5-11H,3-4,12-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,10,12,18,19,14,24,25,22,23,9,5,6,7,8,16,15,13,26,21,11,1,3,4,2/E:(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3/rA:55ClONNCCCCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s10;s11;s11;s13;s2s12;s13;s14;s15s18;s15;s2;s21;s21;s22;s23;s1s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/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-12387.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=000200699.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200699</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 16 14 14 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">3 0 2 2 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">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 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">26 16 21 5 6 9 7 8 11 7 27 28 8 29 30 31 32 33 34 10 35 36 12 37 38 13 14 16 39 40 15 17 18 41 19 20 42 43 44 45 46 19 47 48 49 50 51 22 23 24 52 25 53 26 54 26 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.7252 1.4641 1.3717 1.5012 1.5007 1.5005 1.5019 1.4988 1.4582 1.5417 1.1117 1.1111 1.5419 1.1108 1.1121 1.1109 1.1123 1.1124 1.111 1.5394 1.1123 1.1107 1.5305 1.1074 1.1097 1.4143 1.4059 1.527 1.1095 1.1095 1.4125 1.4953 1.394 1.0877 1.4024 1.4965 1.1026 1.1027 1.0978 1.0974 1.1024 1.3955 1.0886 1.0877 1.0997 1.0973 1.0991 1.4016 1.4144 1.3994 1.0847 1.3883 1.0883 1.3939 1.0908 1.4033 1.091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">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 A97 A98 A99 A100 A101 A102 A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">16 5 5 6 7 7 8 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 5 5 31 4 4 4 6 6 33 3 3 3 10 10 35 9 9 9 12 12 37 4 4 13 10 10 10 16 16 39 11 11 15 11 11 18 13 13 19 2 2 2 12 12 42 13 13 13 44 44 45 14 14 19 15 15 18 15 15 15 49 49 50 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">21 6 9 9 8 11 11 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 10 35 36 35 36 36 12 37 38 37 38 38 13 14 14 16 39 40 39 40 40 15 17 17 18 41 41 19 20 20 12 42 43 42 43 43 44 45 46 45 46 46 19 47 47 18 48 48 49 50 51 50 51 51 22 23 23 24 52 52 25 53 53 26 54 54 26 55 55 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">118.3132 109.6228 110.7207 111.155 110.169 111.2261 113.7648 109.4673 112.8345 108.2564 109.614 109.0156 107.565 109.3276 108.3595 112.8365 109.2281 109.6582 107.3536 109.0784 108.4226 112.2962 109.7193 109.8502 107.4311 108.5694 113.0953 108.2048 109.5311 109.77 107.6302 108.5778 108.8929 113.2464 109.1775 110.4335 106.4295 110.8699 110.0508 109.0488 110.4544 110.7095 105.569 117.6068 121.9961 120.3855 110.7971 110.9255 110.8869 109.4681 109.4499 105.1555 118.7572 121.2201 120.0227 120.0825 120.2685 119.648 120.2336 120.6646 119.1016 102.5075 108.5241 108.6393 112.971 112.8926 110.8243 111.6962 111.1482 111.9826 107.8816 106.4825 107.3934 120.1279 119.9142 119.957 120.4077 119.8934 119.6989 111.0831 112.6424 111.3346 107.0743 107.3374 107.0896 125.5364 112.6209 121.8427 118.6538 121.7498 119.5964 118.9277 119.3344 121.7378 119.3984 120.1115 120.4901 119.1348 120.624 120.2412 119.156 118.8016 122.0425</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="144">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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">21 21 21 16 16 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 4 4 14 14 4 4 13 13 10 10 10 39 39 39 40 40 40 11 11 17 17 11 11 11 15 15 15 11 11 41 41 13 13 20 20 13 13 13 19 19 19 14 14 47 47 2 2 23 23 2 2 22 22 21 21 52 52 21 21 53 53 22 22 54 54 23 23 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">16 16 16 21 21 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">12 42 43 22 23 7 27 28 7 27 28 8 29 30 8 29 30 10 35 36 10 35 36 5 31 32 5 31 32 6 33 34 6 33 34 13 14 13 14 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 12 37 38 12 37 38 12 37 38 16 39 40 16 39 40 16 39 40 15 17 15 17 18 41 18 41 2 42 43 2 42 43 2 42 43 19 20 19 20 44 45 46 44 45 46 19 47 19 47 18 48 18 48 49 50 51 49 50 51 15 48 15 48 24 52 24 52 25 53 25 53 26 54 26 54 26 55 26 55 1 25 1 25 1 24 1 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">179.6089 -60.6606 59.9166 -0.0159 179.9641 59.9469 -62.4072 178.665 -177.0619 60.584 -58.3438 -60.7046 -179.659 61.6067 176.5615 57.607 -61.1272 157.5707 38.7993 -79.3887 -80.3305 160.8981 42.7101 60.2121 179.6521 -61.8035 -172.6873 -53.2473 65.2971 -60.7396 61.0411 -179.8247 173.5866 -64.6327 54.5016 91.1882 -90.0462 -143.7002 35.0654 -59.2348 -177.8672 64.2464 65.0232 -53.6092 -171.4956 -177.4811 63.8865 -53.9999 60.5975 -63.3367 178.6944 179.0117 55.0776 -62.8914 -63.5988 172.4671 54.4981 -175.5946 61.9067 -53.4521 -57.0027 -179.5014 65.1398 59.6857 -62.813 -178.1718 179.0777 -59.1253 57.3302 -58.6584 63.1386 179.594 57.9092 179.7062 -63.8383 179.0563 -0.9187 0.2699 -179.7051 -178.3081 2.0407 0.4239 -179.2274 178.1643 61.582 -65.1536 55.5167 -61.0657 172.1988 -59.2488 -175.8312 57.4333 -0.6806 179.4808 179.2947 -0.5439 134.0603 -105.3933 14.726 -45.9144 74.632 -165.2487 -0.7114 179.6409 178.942 -0.7057 0.4041 -179.6208 -179.7547 0.2204 63.8468 -176.036 -55.7209 -115.9936 4.1235 124.4386 0.2994 -179.6758 179.9469 -0.0283 179.9758 -0.0599 -0.0024 179.9619 -179.9754 0.0373 0.0054 -179.9819 -0.0081 179.9878 -179.9733 0.0227 0.0021 -179.9955 179.9892 -0.0085 -179.9878 0.0161 0.0163 -179.9798 179.9909 -0.013 -0.0115 179.9847</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">314</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 23871 NPrTT= 118973 LenC2= 16367 LenP2D= 49839.</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= 326 RedAO= T EigKep= 5.08D-04 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 314</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="304">3.45223 2.78933 2.64817 2.80768 2.80566 2.80323 2.80823 2.79309 2.71404 2.90362 2.11793 2.09058 2.90918 2.08752 2.11739 2.08098 2.10805 2.11069 2.08700 2.91571 2.09365 2.12074 2.92136 2.09433 2.09280 2.71126 2.68862 2.89039 2.09206 2.09198 2.69460 2.87071 2.66194 2.06844 2.67994 2.87407 2.09853 2.09801 2.08709 2.09610 2.08565 2.66527 2.07129 2.07178 2.09358 2.08503 2.09037 2.67995 2.68071 2.67355 2.06619 2.66024 2.06717 2.65539 2.06727 2.66641 2.06675 2.05819 1.92080 1.95152 1.97530 1.93073 2.04649 2.06187 1.92945 1.94788 1.89406 1.89722 1.90838 1.88608 1.93487 1.90622 1.94085 1.89576 1.89904 1.88593 1.92511 1.91433 1.92471 1.91703 1.90072 1.88140 1.91850 1.95413 1.90126 1.88951 1.90896 1.89093 1.97914 1.87344 1.94810 1.89005 1.90705 1.86116 1.94571 1.92585 1.88863 1.90657 1.92945 1.86599 2.08794 2.10712 2.08768 1.95343 1.92418 1.92198 1.89857 1.89731 1.86601 2.08118 2.10408 2.09691 2.10387 2.09252 2.08652 2.09433 2.10595 2.08260 1.86650 1.91122 1.91272 1.93897 1.93707 1.89713 1.93712 1.96610 1.92006 1.85996 1.89324 1.88466 2.09386 2.09191 2.09722 2.10404 2.08310 2.09597 1.94959 1.93487 1.95222 1.87620 1.86333 1.88387 2.17493 2.01340 2.09486 2.08981 2.11846 2.07492 2.09874 2.07393 2.11052 2.08390 2.09749 2.10180 2.07821 2.10244 2.10254 2.08336 2.07896 2.12086 3.12444 -1.05619 1.02331 0.00163 -3.13863 0.99982 -1.11407 3.09263 -3.07233 1.09697 -0.97952 -1.00471 -3.09296 1.11044 3.08085 0.99260 -1.08718 2.84909 0.76236 -1.27112 -1.25298 2.94348 0.90999 1.01214 3.12583 -1.08794 -2.83593 -0.72224 1.34717 -1.00994 1.09084 -3.10132 2.84507 -1.33733 0.75369 1.17867 -1.99507 -2.72300 0.38645 -1.00430 -3.11637 1.11015 1.13939 -0.97268 -3.02935 -3.08848 1.08264 -0.97403 1.01039 -1.12906 3.09708 3.10489 0.96544 -1.09160 -1.12923 3.01451 0.95746 -3.06456 1.09681 -0.93920 -0.98734 -3.10917 1.13801 1.03345 -1.08837 -3.12438 3.12379 -1.04368 1.01121 -1.02642 1.08930 -3.13900 1.02225 3.13796 -1.09033 -3.11788 0.07224 0.05550 -3.03757 -3.14022 0.02660 -0.03076 3.13606 3.13291 1.04817 -1.06478 1.00247 -1.08227 3.08796 -1.02347 -3.10821 1.06202 -0.03662 3.13176 3.05666 -0.05815 2.45065 -1.74848 0.35518 -0.64198 1.44207 -2.73746 -0.01361 -3.13382 3.10284 -0.01737 -0.00757 -3.13606 3.10760 -0.02089 1.14406 -3.04706 -0.94347 -1.97093 0.12114 2.22473 0.03302 -3.12177 -3.13003 -0.00163 -3.13860 0.00247 0.00160 -3.14052 3.13912 -0.00150 -0.00120 3.14137 -0.00073 3.14071 3.14137 -0.00037 -0.00006 -3.14115 3.14053 -0.00056 3.14107 -0.00055 -0.00037 3.14120 -3.14067 0.00094 0.00042 -3.14115</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000148 0.000019 0.006969 0.001096</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.390698e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">26 16 21 5 6 9 7 8 11 7 27 28 8 29 30 31 32 33 34 10 35 36 12 37 38 13 14 16 39 40 15 17 18 41 19 20 42 43 44 45 46 19 47 48 49 50 51 22 23 24 52 25 53 26 54 26 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.8265 1.4761 1.4013 1.4859 1.4847 1.4835 1.486 1.478 1.4361 1.5365 1.1207 1.1063 1.5395 1.1047 1.1205 1.1012 1.1155 1.1169 1.1044 1.5429 1.1079 1.1222 1.5459 1.1083 1.1075 1.4347 1.4228 1.5296 1.1071 1.107 1.426 1.5191 1.4087 1.0946 1.4182 1.5209 1.1105 1.1102 1.1045 1.1092 1.1037 1.4104 1.0961 1.0963 1.1079 1.1034 1.1062 1.4182 1.4186 1.4148 1.0934 1.4077 1.0939 1.4052 1.094 1.4111 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">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 A97 A98 A99 A100 A101 A102 A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">16 5 5 6 7 7 8 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 5 5 31 4 4 4 6 6 33 3 3 3 10 10 35 9 9 9 12 12 37 4 4 13 10 10 10 16 16 39 11 11 15 11 11 18 13 13 19 2 2 2 12 12 42 13 13 13 44 44 45 14 14 19 15 15 18 15 15 15 49 49 50 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">21 6 9 9 8 11 11 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 10 35 36 35 36 36 12 37 38 37 38 38 13 14 14 16 39 40 39 40 40 15 17 17 18 41 41 19 20 20 12 42 43 42 43 43 44 45 46 45 46 46 19 47 47 18 48 48 49 50 51 50 51 51 22 23 23 24 52 52 25 53 53 26 54 54 26 55 55 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">117.9249 110.0572 111.8093 113.1633 110.6255 117.2722 118.125 110.5438 111.6009 108.5211 108.7083 109.3432 108.0685 110.8634 109.215 111.2015 108.6201 108.8018 108.0606 110.3034 109.6804 110.2823 109.8476 108.8905 107.7939 109.9152 111.9656 108.935 108.266 109.3772 108.3388 113.3935 107.3416 111.6052 108.2989 109.2657 106.6447 111.4822 110.3411 108.2049 109.2427 110.5505 106.9141 119.642 120.7189 119.6136 111.9362 110.2536 110.1203 108.7735 108.6994 106.9101 119.2449 120.5566 120.1411 120.5449 119.8861 119.5533 119.9943 120.6642 119.3244 106.9377 109.5035 109.5898 111.0972 110.9847 108.7033 110.9962 112.6507 110.021 106.5687 108.4567 107.9806 119.969 119.8563 120.1631 120.5524 119.3546 120.0887 111.7147 110.8614 111.8535 107.4987 106.7515 107.9336 124.6118 115.3639 120.0242 119.7372 121.372 118.8907 120.2465 118.819 120.9345 119.4088 120.1752 120.416 119.0854 120.4605 120.4541 119.3781 119.1241 121.4978</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">21 21 21 16 16 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 4 4 14 14 4 4 13 13 10 10 10 39 39 39 40 40 40 11 11 17 17 11 11 11 15 15 15 11 11 41 41 13 13 20 20 13 13 13 19 19 19 14 14 47 47 2 2 23 23 2 2 22 22 21 21 52 52 21 21 53 53 22 22 54 54 23 23 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">16 16 16 21 21 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">12 42 43 22 23 7 27 28 7 27 28 8 29 30 8 29 30 10 35 36 10 35 36 5 31 32 5 31 32 6 33 34 6 33 34 13 14 13 14 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 12 37 38 12 37 38 12 37 38 16 39 40 16 39 40 16 39 40 15 17 15 17 18 41 18 41 2 42 43 2 42 43 2 42 43 19 20 19 20 44 45 46 44 45 46 19 47 19 47 18 48 18 48 49 50 51 49 50 51 15 48 15 48 24 52 24 52 25 53 25 53 26 54 26 54 26 55 26 55 1 25 1 25 1 24 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">179.0237 -60.5093 58.6433 0.0858 -179.8346 57.2726 -63.8445 177.1793 -176.0626 62.8202 -56.156 -57.5584 -177.2078 63.626 176.5404 56.891 -62.2752 163.287 43.718 -72.796 -71.7539 168.6771 52.1631 58.0056 179.1234 -62.3097 -162.4677 -41.3499 77.2171 -57.8745 62.4956 -177.7003 162.9834 -76.6466 43.1575 67.5248 -114.3209 -156.0122 22.1421 -57.5391 -178.5572 63.6091 65.2794 -55.7387 -173.5723 -176.9506 62.0314 -55.8023 57.8901 -64.6936 177.4466 177.8951 55.3114 -62.5485 -64.6985 172.7177 54.8579 -175.5321 62.8918 -53.7596 -56.5117 -178.0877 65.2609 59.2848 -62.2913 -178.9427 178.9693 -59.8045 57.9297 -58.8194 62.4067 -179.859 58.5652 179.7913 -62.4744 -178.636 4.1164 3.1891 -174.0584 -179.9213 1.525 -1.7665 179.6798 179.5284 60.0844 -60.9868 57.4513 -61.9927 176.9361 -58.6134 -178.0574 60.8715 -2.1044 179.4131 175.1548 -3.3277 140.3399 -100.2454 20.2896 -36.883 82.5317 -156.9333 -0.7843 -179.5526 177.7743 -0.9941 -0.4358 -179.6787 178.067 -1.1759 65.4033 -174.7207 -54.1989 -113.0892 6.7867 127.3086 1.8995 -178.8631 -179.336 -0.0986 -179.8254 0.1448 0.0915 -179.9383 179.8556 -0.0887 -0.0687 179.987 -0.0419 179.9485 179.9872 -0.0224 -0.0035 -179.9753 179.9395 -0.0323 179.9709 -0.0312 -0.0195 179.9784 -179.9481 0.054 0.0237</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-10.508737"
                                 y3="1.342271"
                                 z3="-0.03899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.080752"
                                 y3="-0.825388"
                                 z3="0.060115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.052859"
                                 y3="-0.657283"
                                 z3="0.338424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.860451"
                                 y3="-0.22796"
                                 z3="-0.219738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.10373"
                                 y3="-1.566059"
                                 z3="0.907087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.515086"
                                 y3="-0.117329"
                                 z3="-0.983307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.413232"
                                 y3="-0.776795"
                                 z3="1.104853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.814225"
                                 y3="0.687794"
                                 z3="-0.779509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.255337"
                                 y3="-1.379143"
                                 z3="0.200873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.389083"
                                 y3="-0.338248"
                                 z3="0.17105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.18176"
                                 y3="0.380762"
                                 z3="-0.120024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.757404"
                                 y3="-1.023149"
                                 z3="0.141255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.303221"
                                 y3="-0.441227"
                                 z3="-0.378483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.353858"
                                 y3="1.740194"
                                 z3="0.194523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.593842"
                                 y3="0.128429"
                                 z3="-0.308545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.881146"
                                 y3="0.010688"
                                 z3="0.134672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.141442"
                                 y3="-1.887696"
                                 z3="-0.721134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.63424"
                                 y3="2.289073"
                                 z3="0.244885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.749969"
                                 y3="1.48801"
                                 z3="-0.00206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.810671"
                                 y3="-0.70477"
                                 z3="-0.562739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.304903"
                                 y3="-0.206766"
                                 z3="0.043527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.51882"
                                 y3="1.177514"
                                 z3="0.092531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.377757"
                                 y3="-1.125475"
                                 z3="-0.030883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.834109"
                                 y3="1.654582"
                                 z3="0.066558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.677841"
                                 y3="-0.639098"
                                 z3="-0.056016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.889729"
                                 y3="0.747269"
                                 z3="-0.007016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.296766"
                                 y3="-2.455237"
                                 z3="0.268296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.749533"
                                 y3="-1.932897"
                                 z3="1.894249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.726245"
                                 y3="0.555742"
                                 z3="-1.381463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.683858"
                                 y3="-0.914605"
                                 z3="-1.740055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.204988"
                                 y3="-1.454594"
                                 z3="1.489412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.261585"
                                 y3="0.022513"
                                 z3="1.863331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.609223"
                                 y3="1.565943"
                                 z3="-0.128141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.175935"
                                 y3="1.071358"
                                 z3="-1.757428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.393616"
                                 y3="-2.044906"
                                 z3="1.081115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.303913"
                                 y3="-2.031261"
                                 z3="-0.696949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.270352"
                                 y3="0.327449"
                                 z3="-0.705912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.299302"
                                 y3="0.320609"
                                 z3="1.059432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.85301"
                                 y3="-1.678878"
                                 z3="-0.748575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.881147"
                                 y3="-1.697749"
                                 z3="1.013326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.490773"
                                 y3="2.367705"
                                 z3="0.405261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.856381"
                                 y3="0.667525"
                                 z3="-0.750569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.922806"
                                 y3="0.604879"
                                 z3="1.062649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.764441"
                                 y3="-2.173799"
                                 z3="-1.57862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.418644"
                                 y3="-2.528541"
                                 z3="0.125498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.101951"
                                 y3="-2.133401"
                                 z3="-0.993931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.763973"
                                 y3="3.343385"
                                 z3="0.482977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.746125"
                                 y3="1.922357"
                                 z3="0.044276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.82611"
                                 y3="-1.077075"
                                 z3="-1.597377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.743648"
                                 y3="-0.148646"
                                 z3="-0.406486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.841546"
                                 y3="-1.580377"
                                 z3="0.100936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.694909"
                                 y3="1.880724"
                                 z3="0.150194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.164788"
                                 y3="-2.192096"
                                 z3="-0.066682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.027956"
                                 y3="2.727385"
                                 z3="0.103768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.526032"
                                 y3="-1.322908"
                                 z3="-0.113042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 29 Cl 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.70119999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29ClN2O/c1-18-6-5-7-22(19(18)2)25-15-13-24(14-16-25)12-3-4-17-26-21-10-8-20(23)9-11-21/h5-11H,3-4,12-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,10,12,18,19,14,24,25,22,23,9,5,6,7,8,16,15,13,26,21,11,1,3,4,2/E:(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3/rA:55ClONNCCCCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s10;s11;s11;s13;s2s12;s13;s14;s15s18;s15;s2;s21;s21;s22;s23;s1s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8655120 0.0345353 0.0336080</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="226">-0.04450 -0.02654 -0.02346 -0.02183 0.03018 0.05145 0.07031 0.07440 0.08112 0.08461 0.08969 0.09354 0.10195 0.10323 0.10525 0.10926 0.11304 0.11837 0.12296 0.12754 0.13203 0.13261 0.13751 0.14204 0.14300 0.14705 0.15107 0.15230 0.15420 0.15756 0.16015 0.16172 0.16659 0.16900 0.17283 0.17724 0.18615 0.18658 0.19121 0.19692 0.20012 0.20260 0.20799 0.20850 0.21096 0.21442 0.21607 0.22157 0.22539 0.22900 0.23573 0.23959 0.24872 0.25282 0.26071 0.26174 0.26649 0.26766 0.27405 0.28822 0.28880 0.29871 0.30135 0.30250 0.30597 0.30939 0.31553 0.31968 0.32782 0.33014 0.33345 0.34072 0.34238 0.34861 0.34946 0.35517 0.36183 0.36427 0.36652 0.36991 0.37656 0.37964 0.38287 0.38689 0.39103 0.39495 0.40140 0.40338 0.40883 0.41002 0.41263 0.41494 0.42095 0.42801 0.43340 0.43583 0.43880 0.44248 0.44802 0.45141 0.45840 0.46767 0.46899 0.48200 0.48737 0.49852 0.50013 0.50382 0.51557 0.51962 0.52619 0.53130 0.54203 0.54778 0.56387 0.57412 0.59782 0.61879 0.62280 0.62998 0.63260 0.64847 0.65558 0.66410 0.67210 0.68592 0.69166 0.69531 0.72223 0.73153 0.74488 0.75595 0.78234 0.79265 0.80527 0.81103 0.83623 0.84446 0.84783 0.86150 0.87212 0.88432 0.89584 0.89967 0.92101 0.92262 0.93310 0.93827 0.94840 0.95209 0.96492 0.97549 0.98944 0.99112 0.99897 1.01141 1.01845 1.02751 1.03104 1.03770 1.04001 1.05061 1.07668 1.08885 1.09267 1.10107 1.10537 1.11237 1.12535 1.13564 1.15817 1.16619 1.17011 1.17467 1.17898 1.18451 1.19091 1.20045 1.22000 1.22624 1.24131 1.25363 1.26462 1.28252 1.30592 1.32162 1.32407 1.34586 1.39344 1.45303 1.46088 1.47980 1.53416 1.57796 1.64185 1.81538 5.87901 5.91274 5.91364 8.85748 22.26518 22.33400 22.49101 22.51110 22.53656 22.56552 22.56725 22.57652 22.58322 22.61374 22.62254 22.63672 22.63984 22.65401 22.66379 22.67811 22.68048 22.69796 22.70135 22.73962 22.78170 22.83691 31.54824 31.60846 41.57351 217.77286</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0926 -0.5921 0.0282</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1489</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-198.5899 -154.1457 -166.4075</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4182 0.4364 -0.4518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-25.5422 18.9020 6.6402 0.4182 0.4364 -0.4518</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">714.0488 6.1212 11.2059 54.8810 -93.7487 2.0852 70.0585 -10.2613 11.5191 0.0701</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-41037.2316 -1505.9494 -459.5870 1328.2002 175.1674 493.3182 15.6677 214.7617 -2.1014 -6204.7120 -6655.0280 -344.9557 73.2319 109.8278 119.0452</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>
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                                 z3="0.040716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.155921"
                                 y3="-0.997458"
                                 z3="-0.023708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.096042"
                                 y3="-0.568861"
                                 z3="0.381892">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.88945"
                                 y3="0.044809"
                                 z3="-0.10815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.173013"
                                 y3="-1.516541"
                                 z3="0.769056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.522648"
                                 y3="0.235084"
                                 z3="-0.791187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.475105"
                                 y3="-0.758818"
                                 z3="1.071103">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.997435"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.411644"
                                 y3="-0.307034"
                                 z3="0.177008">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.498943"
                                 z3="-0.149397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.743907"
                                 y3="-1.083729"
                                 z3="0.069418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="6.312764"
                                 y3="-0.45415"
                                 z3="-0.301714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.556943"
                                 y3="1.886756"
                                 z3="-0.080082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.663372"
                                 y3="0.003138"
                                 z3="-0.312195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.95416"
                                 y3="-0.148788"
                                 z3="0.09625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.004318"
                                 y3="-1.926514"
                                 z3="-0.51274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.893942"
                                 y3="2.328266"
                                 z3="-0.122518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.942972"
                                 y3="1.390303"
                                 z3="-0.217902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.81416"
                                 y3="-0.98039"
                                 z3="-0.45837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.408064"
                                 y3="-0.368732"
                                 z3="-0.002693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.605124"
                                 y3="1.029912"
                                 z3="0.12428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.525253"
                                 y3="-1.23541"
                                 z3="-0.117991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.918716"
                                 y3="1.55521"
                                 z3="0.137311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.832311"
                                 y3="-0.712883"
                                 z3="-0.105534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-9.012727"
                                 y3="0.680725"
                                 z3="0.022992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.372839"
                                 y3="-2.266621"
                                 z3="-0.039344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.849934"
                                 y3="-2.065054"
                                 z3="1.673826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.733516"
                                 y3="0.96841"
                                 z3="-1.035748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.684331"
                                 y3="-0.413986"
                                 z3="-1.690089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.27166"
                                 y3="-1.473254"
                                 z3="1.331439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.310711"
                                 y3="-0.095388"
                                 z3="1.952727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.617967"
                                 y3="1.737664"
                                 z3="0.321378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.14462"
                                 y3="1.549549"
                                 z3="-1.390536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.324008"
                                 y3="-1.984139"
                                 z3="1.005174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.200875"
                                 y3="-1.859653"
                                 z3="-0.774825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.338388"
                                 y3="0.410828"
                                 z3="-0.664196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.382391"
                                 y3="0.287146"
                                 z3="1.111116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.769489"
                                 y3="-1.672839"
                                 z3="-0.867551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.833314"
                                 y3="-1.804101"
                                 z3="0.905253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.750113"
                                 y3="2.618124"
                                 z3="0.030826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.922379"
                                 y3="0.570552"
                                 z3="-0.749154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.994819"
                                 y3="0.421726"
                                 z3="1.047803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.693075"
                                 y3="-2.373193"
                                 z3="-1.251644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.108268"
                                 y3="-2.522283"
                                 z3="0.417116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.970838"
                                 y3="-2.047095"
                                 z3="-0.880892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.11701"
                                 y3="3.399657"
                                 z3="-0.060886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.985037"
                                 y3="1.73071"
                                 z3="-0.232291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.806081"
                                 y3="-1.476454"
                                 z3="-1.448942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.785283"
                                 y3="-0.467498"
                                 z3="-0.352086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.768288"
                                 y3="-1.783644"
                                 z3="0.300859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.760104"
                                 y3="1.71802"
                                 z3="0.213572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.350501"
                                 y3="-2.310884"
                                 z3="-0.215156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.079026"
                                 y3="2.632888"
                                 z3="0.235763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.696135"
                                 y3="-1.377876"
                                 z3="-0.193783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 29 Cl 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.70119999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29ClN2O/c1-18-6-5-7-22(19(18)2)25-15-13-24(14-16-25)12-3-4-17-26-21-10-8-20(23)9-11-21/h5-11H,3-4,12-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,10,12,18,19,14,24,25,22,23,9,5,6,7,8,16,15,13,26,21,11,1,3,4,2/E:(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3/rA:55ClONNCCCCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s10;s11;s11;s13;s2s12;s13;s14;s15s18;s15;s2;s21;s21;s22;s23;s1s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8621095 0.0336178 0.0326313</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= 284 284 284 285 286 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 23871 NPrTT= 118973 LenC2= 16224 LenP2D= 49402.</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= 326 RedAO= T EigKep= 5.50D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 281 282 283 283 283 MxSgAt= 55 MxSgA2= 55.</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">-1498.53583918993</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.69380543070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157966240769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.97820260883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.284397178126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.97257589570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005626713128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.98825181142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015675915716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.98981294806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001561136642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.98984234971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029401648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.98985042391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008074200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.99004885174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198427829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.99005405197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005200232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.99005281823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001233736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.99005434125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001523018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.99005437407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.99005437464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.99005437474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.99005437475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1498.99005437</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.493127784556e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.878351070668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.701451840392e+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=      341400 IEndB=      341400 NGot=   939524096 MDV=   939305939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305939 LenY=   939199222</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">1.21673283e+00 -2.32959803e-01 1.10799107e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">17 8 7 7 6 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045207766 0.016596133 -0.000886817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009184026 -0.005343112 0.000268982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003446126 -0.017867936 -0.007153742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003752093 0.013798139 0.009005379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000928915 0.008958894 0.007289822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002802674 0.010191676 0.008086348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000744329 -0.011177058 -0.006228408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492501 -0.007217821 -0.006497292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003649414 0.014181326 0.009373043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001414438 -0.003732858 0.001601504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008576859 -0.008526471 -0.006097007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002088296 0.004453758 -0.001017830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000514847 0.001391976 0.000434085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007359918 0.002089576 0.000435349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005585236 0.001400340 0.001476769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002945001 -0.016830785 -0.000569877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007572694 -0.008678242 -0.005986149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001197140 0.011107886 0.002425798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004055433 0.002723153 0.000683668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007030688 -0.005611827 -0.001820591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006005256 -0.011397039 -0.000715040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003945772 0.001750615 0.000221067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001747888 0.002109419 0.000164412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000248900 0.006824800 0.000268053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006917157 -0.004570206 -0.000421519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022411251 -0.008654413 0.000432188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000871847 -0.001275547 -0.003866609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003326 0.001453161 -0.002331498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002881039 -0.001272070 0.001307395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001626785 -0.004070594 0.000037938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002172096 0.001961773 -0.001768490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001050563 0.002584160 -0.000817518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002392030 -0.001108234 0.002064630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000432349 -0.001668632 0.003105765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001521250 0.003290116 -0.001170285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001557612 -0.001563934 -0.004387855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001032249 -0.000996495 -0.001481799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206907 -0.003069964 -0.000143445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000828515 0.003447794 -0.000561410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300268 0.003473283 0.000579847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003947113 0.002883731 0.000477362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003970551 0.004221557 -0.001957487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003802161 0.003974489 0.002289952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005486371 -0.001891760 -0.002080429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003229128 -0.005489637 0.004153247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001467559 0.003650289 0.002190692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483763 0.005044435 0.001348225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005569453 0.001421928 0.000030108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000810862 -0.003609867 -0.004238187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002121636 0.003892759 0.000847487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000411353 -0.005143363 0.001450727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004555242 0.003466120 0.000266128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001645524 -0.002837218 -0.000059403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001163774 0.002098106 0.000048672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002122099 -0.000836310 -0.000105954</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045207766</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006263150</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">-1499.00683596855</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00686025682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024288268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00685998008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000276747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00686034888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00686035402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00686035646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00686035656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00686035662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1499.00686036</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">1.492302130506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.835382937633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.680256632429e+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=      341400 IEndB=      341400 NGot=   939524096 MDV=   939305939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305939 LenY=   939199222</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>
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                     <array dataType="xsd:string" dictRef="x:label" size="326">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.492302130506D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6758.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 21:33:57 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="326">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
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                             dictRef="g:totaloccup"
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl O N N C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.024628 -0.252633 -0.086416 -0.208027 -0.387572 -0.371516 -0.391402 -0.394464 -0.351528 -0.395442 0.289409 -0.394567 0.136494 -0.347579 0.395397 -0.338542 -0.840667 -0.252024 -0.476439 -0.832327 0.379652 -0.346677 -0.373564 -0.199982 -0.180437 -0.170649 0.189710 0.207298 0.196208 0.195880 0.212827 0.209685 0.187458 0.219334 0.206442 0.189976 0.201586 0.216266 0.216157 0.214924 0.231180 0.214261 0.216834 0.221777 0.226613 0.270130 0.224823 0.236705 0.228978 0.231627 0.225944 0.258072 0.261005 0.250624 0.253808</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                            size="326">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl O N N C 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 H H H H H</array>
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                     </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">1.11597629e+00 -3.19497103e-01 1.85000056e-02</array>
                  </module>
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8365 -0.8121 0.0470</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9509</scalar>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1499.0068604</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.232E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.21E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-23.0213974,16.8683076,6.1530899,-0.500897,0.6793468,-0.754017</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H29Cl1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1159763 -0.3194971 0.0185</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"
                        x3="-10.70825963"
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                  </atom>
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                        id="a10"
                        x3="-1.41164384"
                        y3="-0.30703395"
                        z3="0.17700796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.25120762"
                        y3="0.49894331"
                        z3="-0.14939685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.74390654"
                        y3="-1.08372921"
                        z3="0.06941792"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.31276441"
                        y3="-0.45414984"
                        z3="-0.3017144"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.55694308"
                        y3="1.88675563"
                        z3="-0.08008211"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.66337236"
                        y3="0.00313834"
                        z3="-0.31219538"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.95415978"
                        y3="-0.14878772"
                        z3="0.09625006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.00431814"
                        y3="-1.92651433"
                        z3="-0.51274039"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.89394242"
                        y3="2.32826649"
                        z3="-0.12251754"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.94297171"
                        y3="1.3903026"
                        z3="-0.21790157"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.81416027"
                        y3="-0.98038976"
                        z3="-0.45836971"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.40806405"
                        y3="-0.36873215"
                        z3="-0.00269266"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.60512363"
                        y3="1.02991234"
                        z3="0.12427964"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.52525299"
                        y3="-1.23541004"
                        z3="-0.11799057"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.91871551"
                        y3="1.55521027"
                        z3="0.13731116"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-8.83231107"
                        y3="-0.71288251"
                        z3="-0.10553357"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-9.01272668"
                        y3="0.68072534"
                        z3="0.0229922"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.37283868"
                        y3="-2.26662103"
                        z3="-0.03934364"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.84993447"
                        y3="-2.06505409"
                        z3="1.67382581"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.73351638"
                        y3="0.96840983"
                        z3="-1.03574845"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.68433139"
                        y3="-0.41398596"
                        z3="-1.69008937"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.27165954"
                        y3="-1.47325379"
                        z3="1.33143908"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.31071056"
                        y3="-0.09538777"
                        z3="1.95272699"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.61796672"
                        y3="1.73766397"
                        z3="0.32137826"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.14462008"
                        y3="1.549549"
                        z3="-1.39053597"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.32400833"
                        y3="-1.98413886"
                        z3="1.00517414"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.20087507"
                        y3="-1.85965328"
                        z3="-0.77482494"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.33838755"
                        y3="0.41082757"
                        z3="-0.6641957"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.38239099"
                        y3="0.28714553"
                        z3="1.11111602"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.76948877"
                        y3="-1.67283882"
                        z3="-0.86755091"/>
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                        id="a40"
                        x3="-2.83331359"
                        y3="-1.8041014"
                        z3="0.90525284"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.75011295"
                        y3="2.61812442"
                        z3="0.03082639"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.92237867"
                        y3="0.5705521"
                        z3="-0.74915392"/>
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                        id="a43"
                        x3="-3.99481916"
                        y3="0.42172645"
                        z3="1.04780295"/>
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                        id="a44"
                        x3="6.69307472"
                        y3="-2.37319304"
                        z3="-1.25164397"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.10826786"
                        y3="-2.52228307"
                        z3="0.41711553"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.97083818"
                        y3="-2.04709523"
                        z3="-0.88089198"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.1170102"
                        y3="3.39965698"
                        z3="-0.0608855"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.9850366"
                        y3="1.73070975"
                        z3="-0.23229061"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.80608131"
                        y3="-1.47645419"
                        z3="-1.44894247"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.78528321"
                        y3="-0.46749803"
                        z3="-0.35208603"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.76828821"
                        y3="-1.78364443"
                        z3="0.30085869"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.76010372"
                        y3="1.71802035"
                        z3="0.2135716"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.35050081"
                        y3="-2.31088435"
                        z3="-0.21515629"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.0790258"
                        y3="2.63288821"
                        z3="0.23576279"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.6961351"
                        y3="-1.37787558"
                        z3="-0.19378265"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.70119999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H29ClN2O/c1-18-6-5-7-22(19(18)2)25-15-13-24(14-16-25)12-3-4-17-26-21-10-8-20(23)9-11-21/h5-11H,3-4,12-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,10,12,18,19,14,24,25,22,23,9,5,6,7,8,16,15,13,26,21,11,1,3,4,2/E:(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3/rA:55ClONNCCCCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s10;s11;s11;s13;s2s12;s13;s14;s15s18;s15;s2;s21;s21;s22;s23;s1s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200699</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H29ClN2O)]</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="-10.70826"
                        y3="1.35972"
                        z3="0.04072"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.15592"
                        y3="-0.99746"
                        z3="-0.02371"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.09604"
                        y3="-0.56886"
                        z3="0.38189"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.88945"
                        y3="0.04481"
                        z3="-0.10815"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.17301"
                        y3="-1.51654"
                        z3="0.76906"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.52265"
                        y3="0.23508"
                        z3="-0.79119"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.47511"
                        y3="-0.75882"
                        z3="1.0711"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.82548"
                        y3="0.99744"
                        z3="-0.48886"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.19937"
                        y3="-1.2615"
                        z3="0.17468"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.41164"
                        y3="-0.30703"
                        z3="0.17701"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.25121"
                        y3="0.49894"
                        z3="-0.1494"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.74391"
                        y3="-1.08373"
                        z3="0.06942"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.31276"
                        y3="-0.45415"
                        z3="-0.30171"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.55694"
                        y3="1.88676"
                        z3="-0.08008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.66337"
                        y3="0.00314"
                        z3="-0.3122"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.95416"
                        y3="-0.14879"
                        z3="0.09625"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.00432"
                        y3="-1.92651"
                        z3="-0.51274"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.89394"
                        y3="2.32827"
                        z3="-0.12252"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.94297"
                        y3="1.3903"
                        z3="-0.2179"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.81416"
                        y3="-0.98039"
                        z3="-0.45837"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.40806"
                        y3="-0.36873"
                        z3="-0.00269"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.60512"
                        y3="1.02991"
                        z3="0.12428"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.52525"
                        y3="-1.23541"
                        z3="-0.11799"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.91872"
                        y3="1.55521"
                        z3="0.13731"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-8.83231"
                        y3="-0.71288"
                        z3="-0.10553"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-9.01273"
                        y3="0.68073"
                        z3="0.02299"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.37284"
                        y3="-2.26662"
                        z3="-0.03934"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.84993"
                        y3="-2.06505"
                        z3="1.67383"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.73352"
                        y3="0.96841"
                        z3="-1.03575"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.68433"
                        y3="-0.41399"
                        z3="-1.69009"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.27166"
                        y3="-1.47325"
                        z3="1.33144"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.31071"
                        y3="-0.09539"
                        z3="1.95273"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.61797"
                        y3="1.73766"
                        z3="0.32138"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.14462"
                        y3="1.54955"
                        z3="-1.39054"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.32401"
                        y3="-1.98414"
                        z3="1.00517"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.20088"
                        y3="-1.85965"
                        z3="-0.77483"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.33839"
                        y3="0.41083"
                        z3="-0.6642"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.38239"
                        y3="0.28715"
                        z3="1.11112"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.76949"
                        y3="-1.67284"
                        z3="-0.86755"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.83331"
                        y3="-1.8041"
                        z3="0.90525"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.75011"
                        y3="2.61812"
                        z3="0.03083"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.92238"
                        y3="0.57055"
                        z3="-0.74915"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.99482"
                        y3="0.42173"
                        z3="1.0478"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.69308"
                        y3="-2.37319"
                        z3="-1.25164"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.10827"
                        y3="-2.52228"
                        z3="0.41712"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.97084"
                        y3="-2.0471"
                        z3="-0.88089"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.11701"
                        y3="3.39966"
                        z3="-0.06089"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.98504"
                        y3="1.73071"
                        z3="-0.23229"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.80608"
                        y3="-1.47645"
                        z3="-1.44894"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.78528"
                        y3="-0.4675"
                        z3="-0.35209"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.76829"
                        y3="-1.78364"
                        z3="0.30086"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.7601"
                        y3="1.71802"
                        z3="0.21357"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.3505"
                        y3="-2.31088"
                        z3="-0.21516"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.07903"
                        y3="2.63289"
                        z3="0.23576"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.69613"
                        y3="-1.37788"
                        z3="-0.19378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 29 Cl 1 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.70119999999974</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/C22H29ClN2O/c1-18-6-5-7-22(19(18)2)25-15-13-24(14-16-25)12-3-4-17-26-21-10-8-20(23)9-11-21/h5-11H,3-4,12-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,10,12,18,19,14,24,25,22,23,9,5,6,7,8,16,15,13,26,21,11,1,3,4,2/E:(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3/rA:55ClONNCCCCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s10;s11;s11;s13;s2s12;s13;s14;s15s18;s15;s2;s21;s21;s22;s23;s1s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/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-24784.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=000200699-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200699</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 16 14 14 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">3 0 2 2 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000326 0.000059 0.084233 0.023164</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">-9.564917e-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">2163.8173150466</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">752</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H29ClN2O</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="-10.279625"
                                 y3="1.135964"
                                 z3="-0.015802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.6770"
                                 y3="-1.097342"
                                 z3="-0.12469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.557879"
                                 y3="-0.56087"
                                 z3="0.398502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.343872"
                                 y3="0.137152"
                                 z3="-0.014854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.649671"
                                 y3="-1.505634"
                                 z3="0.749602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.983286"
                                 y3="0.315073"
                                 z3="-0.722295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.930628"
                                 y3="-0.738555"
                                 z3="1.112311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.264874"
                                 y3="1.086771"
                                 z3="-0.359044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.280854"
                                 y3="-1.268052"
                                 z3="0.134137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.951793"
                                 y3="-0.340744"
                                 z3="0.170217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.695881"
                                 y3="0.621279"
                                 z3="-0.010568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.265221"
                                 y3="-1.138079"
                                 z3="0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.779932"
                                 y3="-0.299568"
                                 z3="-0.198611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.970376"
                                 y3="2.009284"
                                 z3="0.139096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="8.120295"
                                 y3="0.185783"
                                 z3="-0.163605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.495768"
                                 y3="-0.23157"
                                 z3="0.05967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.506549"
                                 y3="-1.764248"
                                 z3="-0.494418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.297924"
                                 y3="2.480356"
                                 z3="0.141129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="8.368328"
                                 y3="1.571221"
                                 z3="0.010564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="9.294124"
                                 y3="-0.763916"
                                 z3="-0.345825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.942686"
                                 y3="-0.497076"
                                 z3="-0.088351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.171861"
                                 y3="0.888045"
                                 z3="0.111844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.039048"
                                 y3="-1.379311"
                                 z3="-0.267759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.496615"
                                 y3="1.384214"
                                 z3="0.13363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.357202"
                                 y3="-0.88574"
                                 z3="-0.246599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.569651"
                                 y3="0.494617"
                                 z3="-0.044877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.87705"
                                 y3="-2.205814"
                                 z3="-0.095447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.325958"
                                 y3="-2.109676"
                                 z3="1.618048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.181901"
                                 y3="1.044045"
                                 z3="-0.938367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.171607"
                                 y3="-0.280098"
                                 z3="-1.652761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.738803"
                                 y3="-1.449381"
                                 z3="1.345277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.739527"
                                 y3="-0.128157"
                                 z3="2.02627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.030003"
                                 y3="1.776855"
                                 z3="0.487187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.584532"
                                 y3="1.694156"
                                 z3="-1.224263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.160344"
                                 y3="-2.037679"
                                 z3="0.921919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.305645"
                                 y3="-1.813026"
                                 z3="-0.846548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.882391"
                                 y3="0.423631"
                                 z3="-0.629302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.948541"
                                 y3="0.201694"
                                 z3="1.135729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.264873"
                                 y3="-1.675222"
                                 z3="-0.967878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.350638"
                                 y3="-1.905002"
                                 z3="0.793934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.146365"
                                 y3="2.716399"
                                 z3="0.277546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.467801"
                                 y3="0.533643"
                                 z3="-0.744591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.562135"
                                 y3="0.284821"
                                 z3="1.040246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.215128"
                                 y3="-2.155133"
                                 z3="-1.246091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.610399"
                                 y3="-2.407902"
                                 z3="0.402969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.481189"
                                 y3="-1.886031"
                                 z3="-0.884242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.496765"
                                 y3="3.551177"
                                 z3="0.264581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.402846"
                                 y3="1.933649"
                                 z3="0.030603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.310696"
                                 y3="-1.204863"
                                 z3="-1.362029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.252285"
                                 y3="-0.237418"
                                 z3="-0.196961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.255101"
                                 y3="-1.608458"
                                 z3="0.367601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.343331"
                                 y3="1.587749"
                                 z3="0.251404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.839616"
                                 y3="-2.443927"
                                 z3="-0.420876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.681675"
                                 y3="2.451261"
                                 z3="0.28837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.205047"
                                 y3="-1.56282"
                                 z3="-0.38414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 29 Cl 1 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.70119999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H29ClN2O/c1-18-6-5-7-22(19(18)2)25-15-13-24(14-16-25)12-3-4-17-26-21-10-8-20(23)9-11-21/h5-11H,3-4,12-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,10,12,18,19,14,24,25,22,23,9,5,6,7,8,16,15,13,26,21,11,1,3,4,2/E:(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3,22.3/rA:55ClONNCCCCCCC3CC3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s10;s11;s11;s13;s2s12;s13;s14;s15s18;s15;s2;s21;s21;s22;s23;s1s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8621095 0.0336178 0.0326313</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= 23871 NPrTT= 118973 LenC2= 16224 LenP2D= 49402.</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= 326 RedAO= T EigKep= 5.50D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 282 283 283 283 284 MxSgAt= 55 MxSgA2= 55.</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">-1498.57628552538</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.72066492661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144379401229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.99232178873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271656862119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.98727479545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005046993277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00435131762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017076522170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00676603334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002414715720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00680097465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034941309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00680728603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006311378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00679943322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007852808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00680318007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003746852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00680091517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002264905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00680405671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003141542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00680411881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00680411929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00680411935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.00680411940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1499.00680412</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.492302468306e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.835383579745e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.680256992273e+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=      341944 IEndB=      341944 NGot=   939524096 MDV=   939305395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305395 LenY=   939198678</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 939523216 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= 570000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 5.79D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.81D+02 2.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 7.82D-01 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 5.40D-04 4.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 8.42D-08 3.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 7.96D-12 2.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 2.68D-15 5.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 757 with 168 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 272.54 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">412.118 -4.702 253.922 -1.878 7.972 151.573</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">598.863 -14.543 500.437 -2.757 26.287 258.017</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">PT7356.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 22:04:53 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-100.69799 -18.79659 -14.00118 -13.99311 -9.97338 -9.96184 -9.96107 -9.92951 -9.92455 -9.92360 -9.92344 -9.92334 -9.92226 -9.92160 -9.92121 -9.91944 -9.91550 -9.90617 -9.90437 -9.90335 -9.90213 -9.89420 -9.89077 -9.88819 -9.88668 -9.88392 -9.17701 -7.00276 -6.98898 -6.98879 -0.97322 -0.86655 -0.83144 -0.80634 -0.76428 -0.75943 -0.73272 -0.69990 -0.69498 -0.69236 -0.68881 -0.67409 -0.65074 -0.63031 -0.60829 -0.59875 -0.58365 -0.57740 -0.55844 -0.53528 -0.53331 -0.52601 -0.51162 -0.48952 -0.48839 -0.46189 -0.44841 -0.43986 -0.43208 -0.42922 -0.42661 -0.42145 -0.41257 -0.40918 -0.40172 -0.39918 -0.39725 -0.39096 -0.37916 -0.37227 -0.36882 -0.36198 -0.35745 -0.35258 -0.34991 -0.34516 -0.34381 -0.33826 -0.33588 -0.33299 -0.32743 -0.32452 -0.31943 -0.30995 -0.30742 -0.30273 -0.29958 -0.29714 -0.29199 -0.28875 -0.28632 -0.28209 -0.26487 -0.25993 -0.24002 -0.22470 -0.20293 -0.19589 -0.17051 -0.16275</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="226">-0.05100 -0.03490 -0.02495 -0.01927 -0.01097 0.04382 0.06762 0.06943 0.07803 0.08328 0.08804 0.09182 0.09257 0.09982 0.10288 0.10719 0.10997 0.11357 0.12032 0.12635 0.13169 0.13346 0.13526 0.13675 0.14008 0.14470 0.14601 0.14874 0.15223 0.15458 0.15712 0.16004 0.16237 0.16741 0.17138 0.17738 0.17959 0.18346 0.18605 0.19107 0.19231 0.19912 0.20226 0.20523 0.20780 0.20954 0.21341 0.21880 0.22203 0.22736 0.23460 0.23876 0.24212 0.24812 0.25645 0.25920 0.26180 0.26408 0.26939 0.28615 0.28687 0.29456 0.29578 0.30344 0.30654 0.30893 0.31446 0.31921 0.32466 0.32791 0.32989 0.33519 0.34229 0.34635 0.34752 0.35191 0.35277 0.35699 0.36447 0.37091 0.37182 0.37592 0.38454 0.38741 0.38987 0.39141 0.39617 0.39995 0.40325 0.40654 0.41203 0.41224 0.41799 0.42017 0.42457 0.43063 0.43510 0.43961 0.44246 0.44708 0.45016 0.45559 0.46665 0.47672 0.48594 0.48921 0.49884 0.49969 0.50930 0.51598 0.51882 0.52479 0.53610 0.54776 0.56487 0.57188 0.58939 0.60508 0.61327 0.61740 0.62310 0.63343 0.64564 0.65529 0.66384 0.68624 0.69049 0.69967 0.70425 0.72994 0.74210 0.74756 0.75591 0.78552 0.79828 0.81831 0.82937 0.83566 0.84620 0.85561 0.86815 0.87915 0.89167 0.89417 0.91309 0.92925 0.93271 0.94032 0.94639 0.94953 0.96057 0.96782 0.97528 0.98516 0.99999 1.00584 1.00888 1.01889 1.03214 1.03691 1.04276 1.05224 1.07997 1.08333 1.08927 1.09542 1.09980 1.11388 1.12396 1.14944 1.15854 1.15971 1.16105 1.16604 1.17606 1.18136 1.18500 1.20023 1.22177 1.22787 1.24341 1.25155 1.26459 1.28065 1.31100 1.31247 1.32384 1.33285 1.39116 1.44235 1.46145 1.47741 1.53936 1.58992 1.61755 1.79474 5.87969 5.91038 5.91443 8.80712 22.25753 22.32755 22.48391 22.50066 22.53072 22.55930 22.56314 22.57051 22.58326 22.60770 22.61129 22.63235 22.63588 22.65161 22.65290 22.67098 22.67637 22.67816 22.69018 22.73062 22.76148 22.81718 31.54988 31.59586 41.55942 217.70830</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl O N N C 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.069339 -0.264643 -0.072721 -0.194300 -0.375705 -0.367067 -0.403928 -0.414619 -0.336736 -0.392554 0.303031 -0.393381 0.130951 -0.363987 0.367515 -0.317657 -0.838624 -0.248837 -0.454305 -0.828592 0.369012 -0.330135 -0.364155 -0.206271 -0.185896 -0.117155 0.183676 0.208860 0.200618 0.186670 0.228455 0.213961 0.190923 0.226924 0.205404 0.176196 0.199268 0.210550 0.214791 0.212892 0.241523 0.207279 0.209843 0.226510 0.221667 0.256339 0.219516 0.228869 0.227523 0.229132 0.225790 0.253906 0.256163 0.251527 0.255325</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 N N C 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">-0.069339 -0.264643 -0.072721 -0.194300 0.016831 0.020221 0.038488 0.003227 0.044865 0.017264 0.303031 0.034302 0.130951 -0.122464 0.367515 0.099466 -0.134109 -0.029322 -0.225436 -0.146148 0.369012 -0.076229 -0.107991 0.045257 0.069428 -0.117155</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">1.12227196e+00 -2.96659419e-01 1.79893220e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.12118297e+02 -4.70235029e+00 2.53921747e+02 -1.87816743e+00 7.97166063e+00 1.51572839e+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">-11.6810 -6.0530 -0.0024 -0.0018 -0.0013 2.5324 10.8515 12.3013 17.2631</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">9.4427 12.1967 15.9274 32.2022 47.7208 65.9156 70.0780 87.4960 93.9263 100.8084 123.4687 138.5079 146.7516 154.0115 163.7328 175.9293 194.8070 219.6468 235.2830 257.5399 263.6177 276.7766 289.1495 317.1178 323.2181 337.1772 347.3765 358.2637 382.3368 400.3890 416.1396 453.0941 471.6940 487.7517 497.7357 498.8714 505.2813 512.3068 546.9919 584.6349 603.0453 622.2834 640.1892 675.2462 696.4844 724.5963 750.8056 766.8113 783.2441 790.0446 793.8195 798.1182 814.1732 823.5836 824.7562 849.1302 881.4242 919.8771 928.8503 939.1202 951.6226 952.7965 963.5312 968.6999 988.7127 990.2732 1002.4467 1023.7384 1037.6205 1048.9534 1051.7584 1053.5895 1059.8263 1070.9402 1084.7737 1088.5835 1101.7390 1105.7741 1108.8867 1123.7010 1138.6504 1148.4108 1163.0909 1174.3067 1181.4617 1193.3926 1199.3168 1206.5280 1222.2069 1237.2305 1248.8750 1255.4710 1262.7629 1277.5610 1283.6313 1288.3096 1290.3730 1301.8105 1330.5499 1337.7730 1343.7022 1347.6736 1361.8175 1367.0884 1370.6842 1378.9467 1385.9119 1387.5039 1395.2086 1398.0087 1405.3490 1442.4730 1448.9150 1451.9369 1459.0320 1460.9797 1464.2280 1467.8640 1468.4617 1469.1408 1473.0054 1474.5267 1482.6668 1484.2284 1491.8372 1491.9270 1583.6163 1594.2885 1596.8535 1604.5700 2832.0006 2846.8080 2859.9448 2888.8041 2907.1194 2945.7788 2958.8957 2967.7579 2977.8172 2993.3082 3003.2390 3005.9469 3027.4787 3032.8507 3039.4965 3042.8127 3043.5873 3053.3365 3064.5279 3079.5826 3082.7019 3085.2654 3118.4139 3137.8135 3156.2732 3158.2107 3158.4112 3174.8688 3179.1713</array>
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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               </property>
               <property>
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      </module>
   </module>
</module>
