<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269675</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-8.30446"
                        y3="2.13518"
                        z3="1.6983"/>
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                        id="a2"
                        x3="-3.45348"
                        y3="-2.18459"
                        z3="0.39117"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.67706"
                        y3="1.56969"
                        z3="-0.05994"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.52959"
                        y3="2.29758"
                        z3="-0.17272"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.8803"
                        y3="-1.97855"
                        z3="-0.54035"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.64146"
                        y3="0.48158"
                        z3="0.44926"/>
                  <atom elementType="C"
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                        x3="4.62311"
                        y3="1.24457"
                        z3="-0.22639"/>
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                        x3="6.54659"
                        y3="2.51387"
                        z3="-1.23389"/>
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                        x3="5.51281"
                        y3="3.29287"
                        z3="0.93032"/>
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                        x3="2.70526"
                        y3="0.04514"
                        z3="0.72666"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.63999"
                        y3="1.07853"
                        z3="0.78267"/>
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                        x3="2.72549"
                        y3="-0.85501"
                        z3="-0.36969"/>
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                        x3="-0.1394"
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                        z3="-0.65214"/>
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                        x3="-2.28731"
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                        x3="-4.03789"
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                        z3="0.48896"/>
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                        x3="-6.6653"
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                        z3="1.23352"/>
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                        x3="-4.92288"
                        y3="4.00017"
                        z3="0.70313"/>
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                        id="a34"
                        x3="-6.25009"
                        y3="3.76616"
                        z3="1.07892"/>
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                        x3="6.13164"
                        y3="2.20249"
                        z3="-2.2214"/>
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                        y3="3.60461"
                        z3="-1.31806"/>
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                        z3="1.88387"/>
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                        z3="1.08074"/>
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                        z3="-2.15374"/>
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                        z3="-0.46138"/>
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                        z3="-0.00093"/>
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                        z3="-0.83943"/>
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                        z3="-0.26416"/>
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                        z3="0.4768"/>
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                        z3="1.46977"/>
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                        z3="1.78229"/>
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                        x3="1.60585"
                        y3="-4.38043"
                        z3="-1.25296"/>
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                        x3="-3.2792"
                        y3="-4.55697"
                        z3="-0.26403"/>
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                        y3="-6.52797"
                        z3="-1.46374"/>
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                        x3="-4.0940"
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                        id="a57"
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                        z3="1.16145"/>
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                        x3="-3.00146"
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                        id="a59"
                        x3="-4.57336"
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                        z3="0.57491"/>
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                        id="a60"
                        x3="-6.93877"
                        y3="4.59105"
                        z3="1.24543"/>
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               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
               </bondArray>
               <formula concise="C28H26ClN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">445.7714999999996</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/C28H26ClN3O2/c1-4-32(5-2)21-13-14-25(18(3)15-21)31-26-17-24(27(33)23-12-7-6-11-22(23)26)28(34)30-20-10-8-9-19(29)16-20/h6-17,30H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,8,9,26,28,33,34,31,24,25,15,17,11,30,19,10,32,29,7,13,16,18,12,14,20,27,1,6,5,4,2,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.2,33.1,34.1/rA:60ClO1O1NN2NC3CCC3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;;s7s10;s5s10;;s5s13;s7;s13;s12s15;;s14s18;s2s16s18;s8;s9;s10;s13;s16;s24;s3s6s18;s25s26;s6;s29;s29;s1s30;s31;s32s33;s8;s8;s9;s9;s11;s15;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s28;s6;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-2823.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=000269675.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269675</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">35 16 16 14 14 14 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">3 0 0 2 2 2 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="63">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 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 15 15 16 16 17 18 18 18 19 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 28 29 29 30 30 31 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">32 20 27 7 8 9 12 14 27 29 56 11 15 21 35 36 22 37 38 11 12 23 39 17 14 16 24 19 17 40 20 25 41 19 20 27 42 43 44 45 46 47 48 49 50 51 26 52 28 53 28 54 55 30 31 32 57 33 58 34 34 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.7313 1.2213 1.2226 1.3905 1.4856 1.4858 1.4163 1.2979 1.4005 1.4277 1.0451 1.4185 1.4252 1.5286 1.1155 1.1136 1.5283 1.1158 1.1134 1.3945 1.4187 1.4943 1.0881 1.4163 1.4904 1.4104 1.4025 1.4822 1.3816 1.0866 1.4862 1.404 1.0932 1.3478 1.488 1.5034 1.1054 1.0962 1.0984 1.0956 1.0961 1.099 1.0956 1.1017 1.0979 1.1009 1.3976 1.094 1.3958 1.095 1.3986 1.0909 1.0893 1.4135 1.4073 1.3913 1.0891 1.3952 1.0961 1.3956 1.3991 1.0911 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">7 7 8 12 27 27 29 4 4 11 4 4 4 21 21 35 4 4 4 22 22 37 11 11 12 7 7 10 5 5 10 14 14 16 5 5 13 7 7 17 13 13 20 12 12 15 19 19 20 14 14 18 2 2 16 8 8 8 43 43 44 9 9 9 46 46 47 10 10 10 49 49 50 13 13 26 16 16 28 24 24 28 3 3 6 25 25 26 6 6 30 29 29 32 29 29 33 1 1 30 31 31 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">8 9 9 14 29 56 56 11 15 15 21 35 36 35 36 36 22 37 38 37 38 38 12 23 23 10 39 39 10 17 17 16 24 24 13 19 19 17 40 40 20 25 25 15 41 41 20 27 27 18 42 42 16 18 18 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 26 52 52 28 53 53 28 54 54 6 18 18 26 55 55 30 31 31 32 57 57 33 58 58 30 34 34 34 59 59 33 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">121.9347 121.9103 116.1347 125.4063 125.6331 118.5289 115.8374 120.8638 120.7558 118.3769 111.5115 109.6975 108.9338 110.2021 110.3182 106.0213 111.6679 109.4942 108.8518 110.1441 110.395 106.1255 119.4493 118.247 122.2728 121.5137 119.7515 118.7347 126.0123 114.6565 119.0412 119.3758 121.2425 119.3768 117.8198 126.0183 116.1575 120.1082 120.3908 119.5001 121.8678 119.9008 118.2306 121.3477 118.8016 119.8417 120.6072 116.7779 122.6119 123.6079 116.0401 120.3487 121.2792 122.1386 116.573 111.9064 111.5799 111.1551 106.6932 107.6576 107.6045 112.0012 111.5635 111.1954 106.6789 107.649 107.4994 111.3802 113.5329 111.3523 107.8455 106.3648 105.9541 120.2544 119.6393 120.1055 120.322 119.018 120.66 120.3927 119.6679 119.9393 122.6151 120.2586 117.1206 119.751 120.0514 120.1976 116.6367 123.1743 120.189 118.092 121.3439 120.5641 119.7109 120.1986 120.0906 118.4681 118.6754 122.8565 121.0802 119.4036 119.5162 118.0715 120.9282 121.0003</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="148">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 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 12 12 29 29 56 56 27 27 56 56 4 4 15 15 4 4 11 11 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 12 12 23 23 11 11 23 23 11 11 11 12 12 12 5 5 10 10 16 16 24 24 14 14 24 24 14 14 16 16 5 5 13 13 7 7 40 40 13 13 25 25 13 13 20 20 20 20 27 27 19 19 27 27 19 19 20 20 13 13 52 52 16 16 53 53 24 24 54 54 6 6 31 31 6 6 30 30 29 29 57 57 29 29 58 58 1 1 30 30 31 31 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 14 14 27 27 27 27 29 29 29 29 11 11 11 11 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 11 11 12 12 12 12 23 23 23 23 23 23 17 17 17 17 14 14 14 14 16 16 16 16 24 24 24 24 19 19 19 19 17 17 17 17 20 20 20 20 25 25 25 25 19 19 19 19 20 20 20 20 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">11 15 11 15 21 35 36 21 35 36 22 37 38 22 37 38 10 17 13 19 3 18 3 18 30 31 30 31 10 39 10 39 17 40 17 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 7 39 7 39 5 17 5 17 49 50 51 49 50 51 15 41 15 41 5 19 5 19 20 25 20 25 26 52 26 52 18 42 18 42 12 41 12 41 2 18 2 18 28 53 28 53 14 42 14 42 2 16 2 16 3 6 3 6 28 54 28 54 26 55 26 55 25 55 25 55 32 57 32 57 33 58 33 58 1 34 1 34 34 59 34 59 33 60 33 60 32 60 32 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-178.4319 2.2568 -0.1341 -179.4454 -88.8794 33.489 149.1296 92.7301 -144.9015 -29.2609 -86.8264 35.4325 151.04 91.5645 -146.1765 -30.5691 53.9603 -132.3243 -177.6746 3.1251 1.1942 -179.6709 -178.5013 0.6336 -178.9061 1.1982 0.7967 -179.099 178.539 -1.6291 -2.1337 177.6983 -179.0351 1.3039 1.6368 -178.0243 -61.3246 58.1469 178.2663 176.5976 -63.931 56.1884 59.8636 179.3351 -60.5455 -61.2926 58.214 178.2161 176.8222 -63.6712 56.331 59.9496 179.4562 -60.5416 -0.6546 179.5118 177.368 -2.4657 177.3701 3.9043 -0.5696 -174.0355 78.5314 -159.5004 -40.0186 -103.5052 18.463 137.9449 -178.6401 2.4544 -4.4531 176.6414 168.6344 -12.0862 -10.5623 168.7171 1.6404 -178.6996 -179.1477 0.5123 179.0627 -0.6029 -0.134 -179.7996 -168.0322 12.6276 12.7558 -166.5844 1.6529 -179.4529 -178.6831 0.2112 -172.2019 8.8776 8.1326 -170.7879 -0.538 179.4288 179.1343 -0.899 -2.2387 177.0743 178.3715 -2.3156 172.4305 -8.6591 -8.2162 170.6942 2.9476 -176.2088 -176.429 4.4146 -0.2245 179.8889 179.4396 -0.4471 0.1798 -179.8566 -179.7865 0.1772 0.2026 -179.761 -179.9111 0.1253 -179.8963 0.0891 0.0027 179.988 179.8731 -0.092 -0.019 -179.9841 -179.9864 0.0042 0.0281 -179.9813 0.0291 -179.9523 179.9942 0.0127 179.9959 -0.0312 0.0054 179.9783 -0.0222 -179.995 179.9593 -0.0136</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">327</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 33930 NPrTT= 172782 LenC2= 24752 LenP2D= 72848.</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= 400 RedAO= T EigKep= 1.97D-04 NBF= 400</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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 15 out of a maximum of 327</array>
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                     <array cmlx:templateRef="junk"
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                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.68409899D-07.</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="317">3.45692 2.44839 2.41211 2.62969 2.79819 2.79809 2.62082 2.54130 2.62147 2.66966 1.98060 2.71054 2.71858 2.92161 2.08807 2.08944 2.92192 2.08823 2.08913 2.65641 2.74343 2.87695 2.06831 2.71594 2.79519 2.70292 2.68505 2.73654 2.63010 2.06508 2.80401 2.68579 2.06828 2.62045 2.79647 2.86189 2.07060 2.08800 2.08562 2.08895 2.08770 2.08515 2.08883 2.08900 2.08372 2.08742 2.65715 2.06684 2.65472 2.06802 2.68618 2.07056 2.06969 2.69350 2.69090 2.64898 2.06863 2.66533 2.06162 2.66163 2.67328 2.07027 2.06585 2.12312 2.12889 2.03090 2.20732 2.23661 1.97402 2.07238 2.12263 2.11858 2.04145 1.97988 1.90972 1.87678 1.92788 1.91153 1.85308 1.97640 1.91369 1.87560 1.92707 1.91346 1.85286 2.07091 2.05431 2.15266 2.15526 2.08794 2.03997 2.22625 2.00300 2.04962 2.08673 2.11595 2.08023 2.06144 2.16478 2.05321 2.09777 2.11080 2.07424 2.11896 2.09037 2.07384 2.14262 2.03705 2.10269 2.09255 2.02852 2.16208 2.16299 2.08256 2.03550 2.09825 2.13450 2.05015 1.93674 1.94117 1.92485 1.88229 1.88585 1.89116 1.93464 1.94065 1.92606 1.88317 1.88666 1.89095 1.95967 1.95481 1.91800 1.87088 1.87295 1.88394 2.10286 2.05956 2.12077 2.10242 2.05760 2.12316 2.09932 2.09224 2.09161 2.17718 2.10768 1.99826 2.09111 2.09706 2.09502 2.03475 2.16079 2.08764 2.07758 2.10157 2.10404 2.08318 2.07760 2.12240 2.06702 2.07533 2.14084 2.12588 2.08028 2.07703 2.05125 2.11043 2.12150 -3.08555 0.09219 0.03012 -3.07533 -1.52028 0.64105 2.64650 1.64585 -2.47600 -0.47055 -1.46776 0.69302 2.69961 1.64921 -2.47321 -0.46661 0.68781 -2.55684 -2.93048 0.30657 0.00262 3.13229 -3.11876 0.01091 -3.12735 0.01662 -0.00696 3.13701 3.08677 -0.05972 -0.08944 3.04726 -3.13064 0.04106 0.04549 -3.06600 -1.03825 1.05716 -3.12737 3.09354 -1.09423 1.00442 1.05853 -3.12924 -1.03059 -1.03681 1.05796 -3.12638 3.09294 -1.09547 1.00338 1.05753 -3.13089 -1.03203 0.02041 -3.11641 3.05518 -0.08164 3.12577 0.08963 0.09741 -2.93874 1.50139 -2.67569 -0.58181 -1.75243 0.35368 2.44757 3.09832 0.00032 -0.13529 3.04989 -3.11426 -0.06195 0.05273 3.10505 0.03280 -3.11265 -3.13368 0.00406 3.12143 -0.02183 0.00514 -3.13811 3.09078 0.02186 0.04422 -3.02469 0.06681 -3.11996 -3.10426 -0.00785 3.13280 0.01604 -0.00498 -3.12173 -0.00712 3.13692 3.13072 -0.00842 0.00491 3.07563 -3.12705 -0.05634 3.13164 -0.03534 -0.02036 3.09584 -0.02908 3.12392 3.12257 -0.00762 -0.01137 3.13304 3.13195 -0.00683 0.00098 -3.13988 3.14003 -0.00083 0.00829 -3.13403 -3.13612 0.00474 -3.13944 0.00176 -0.00012 3.14108 3.13901 -0.00189 -0.00014 -3.14104 -3.14105 0.00031 0.00094 -3.14089 0.00023 -3.14063 3.14111 0.00026 3.14113 -0.00111 -0.00023 3.14072 -0.00004 -3.14099 3.14081 -0.00013</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">0.000103 0.000019 0.006515 0.001515</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.079019e-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="63">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 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 15 15 16 16 17 18 18 18 19 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 28 29 29 30 30 31 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">32 20 27 7 8 9 12 14 27 29 56 11 15 21 35 36 22 37 38 11 12 23 39 17 14 16 24 19 17 40 20 25 41 19 20 27 42 43 44 45 46 47 48 49 50 51 26 52 28 53 28 54 55 30 31 32 57 33 58 34 34 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.8293 1.2956 1.2764 1.3915 1.4808 1.4807 1.3868 1.3448 1.3872 1.4127 1.0481 1.4343 1.4386 1.546 1.105 1.1057 1.5462 1.1051 1.1055 1.4057 1.4518 1.5224 1.0945 1.4372 1.4791 1.4303 1.4209 1.4481 1.3918 1.0928 1.4838 1.4212 1.0945 1.3867 1.4798 1.5144 1.0957 1.1049 1.1037 1.1054 1.1048 1.1034 1.1054 1.1055 1.1026 1.1046 1.4061 1.0937 1.4048 1.0944 1.4215 1.0957 1.0952 1.4253 1.424 1.4018 1.0947 1.4104 1.091 1.4085 1.4146 1.0955 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">7 7 8 12 27 27 29 4 4 11 4 4 4 21 21 35 4 4 4 22 22 37 11 11 12 7 7 10 5 5 10 14 14 16 5 5 13 7 7 17 13 13 20 12 12 15 19 19 20 14 14 18 2 2 16 8 8 8 43 43 44 9 9 9 46 46 47 10 10 10 49 49 50 13 13 26 16 16 28 24 24 28 3 3 6 25 25 26 6 6 30 29 29 32 29 29 33 1 1 30 31 31 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">8 9 9 14 29 56 56 11 15 15 21 35 36 35 36 36 22 37 38 37 38 38 12 23 23 10 39 39 10 17 17 16 24 24 13 19 19 17 40 40 20 25 25 15 41 41 20 27 27 18 42 42 16 18 18 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 26 52 52 28 53 53 28 54 54 6 18 18 26 55 55 30 31 31 32 57 57 33 58 58 30 34 34 34 59 59 33 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">121.643 121.9776 116.3639 126.4717 128.1432 113.1032 118.7438 121.6212 121.3814 116.9669 113.4383 109.4166 107.5303 110.4611 109.5248 106.1743 113.2384 109.6485 107.4603 110.416 109.6323 106.1612 118.6545 117.697 123.3432 123.4872 119.6326 116.8796 127.5605 114.7613 117.4326 119.5602 121.237 119.1873 118.1077 124.0333 117.6397 120.1942 120.9387 118.8452 121.4109 119.7704 118.8182 122.7621 116.7109 120.4792 119.8937 116.2226 123.8812 123.931 119.3212 116.6258 120.2179 122.3041 117.4625 110.9674 111.2196 110.2873 107.8474 108.0504 108.3553 110.8453 111.1919 110.3549 107.8974 108.0972 108.3446 112.2752 112.0104 109.8865 107.1967 107.3139 107.9417 120.4861 118.0027 121.5112 120.4602 117.8926 121.6471 120.2814 119.877 119.8414 124.747 120.7613 114.4877 119.8112 120.1521 120.0367 116.5846 123.8027 119.6125 119.0392 120.4107 120.55 119.3564 119.04 121.6036 118.4318 118.9099 122.6583 121.8043 119.1928 119.0029 117.5292 120.9188 121.5519</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="147">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 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 12 12 29 29 56 56 27 27 56 56 4 4 15 15 4 4 11 11 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 12 12 23 23 11 11 23 23 11 11 11 12 12 12 5 5 10 10 16 16 24 24 14 14 24 24 14 14 16 16 5 5 13 13 7 7 40 40 13 13 25 25 13 13 20 20 20 20 27 27 19 19 27 27 19 19 20 20 13 13 52 52 16 16 53 53 24 24 54 54 6 6 31 31 6 6 30 30 29 29 57 57 29 29 58 58 1 1 30 30 31 31 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 14 14 27 27 27 27 29 29 29 29 11 11 11 11 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 11 11 12 12 12 12 23 23 23 23 23 23 17 17 17 17 14 14 14 14 16 16 16 16 24 24 24 24 19 19 19 19 17 17 17 17 20 20 20 20 25 25 25 25 19 19 19 19 20 20 20 20 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">11 15 11 15 21 35 36 21 35 36 22 37 38 22 37 38 10 17 13 19 3 18 3 18 30 31 30 31 10 39 10 39 17 40 17 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 7 39 7 39 5 17 5 17 49 50 51 49 50 51 15 41 15 41 5 19 5 19 20 25 20 25 26 52 26 52 18 42 18 42 12 41 12 41 2 18 2 18 28 53 28 53 14 42 14 42 2 16 2 16 3 6 3 6 28 54 28 54 26 55 26 55 25 55 25 55 32 57 32 57 33 58 33 58 1 34 1 34 34 59 34 59 33 60 33 60 32 60 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-176.8088 5.2603 1.7063 -176.2246 -87.1462 36.6884 151.5915 94.2596 -141.9058 -27.0028 -84.1328 39.6754 154.6443 94.4563 -141.7354 -26.7665 39.3996 -146.4901 -167.9688 17.5488 0.1683 179.4455 -178.6633 0.6139 -179.1869 0.96 -0.4126 179.7343 176.8609 -3.4387 -5.121 174.5794 -179.3668 2.3559 2.61 -175.6673 -59.4686 60.5894 -179.1667 177.2683 -62.6737 57.5702 60.6679 -179.2741 -59.0302 -59.3899 60.631 -179.1117 177.2231 -62.756 57.5013 60.601 -179.378 -59.1208 1.154 -178.5541 175.0234 -4.6847 179.1283 5.1546 5.6276 -168.3461 85.924 -153.3989 -33.428 -100.5171 20.16 140.1309 177.4939 0.0001 -7.7645 174.7417 -178.3934 -3.5539 3.0523 177.8917 1.8872 -178.3446 -179.5286 0.2395 178.8482 -1.2436 0.2885 -179.8033 177.0421 1.2 2.5359 -173.3062 3.8294 -178.7683 -177.8575 -0.4552 179.5051 0.9106 -0.2652 -178.8597 -0.4106 179.732 179.3635 -0.4938 0.2787 176.2237 -179.1686 -3.2237 179.4176 -2.0192 -1.1796 177.3835 -1.6799 179.0112 178.8973 -0.4116 -0.65 179.5078 179.4451 -0.3971 0.0541 -179.9032 179.9059 -0.0514 0.4777 -179.5649 -179.6801 0.2773 -179.8634 0.1068 -0.0038 179.9664 179.8419 -0.1245 -0.007 -179.9734 -179.9716 0.0141 0.0582 -179.9561 0.0083 -179.9433 179.9738 0.0222 179.9728 -0.0667 -0.0127 179.9478 0.0013 -179.9589 179.953</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-8.30446"
                                 y3="2.135185"
                                 z3="1.698298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.453477"
                                 y3="-2.184587"
                                 z3="0.391172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.677055"
                                 y3="1.569691"
                                 z3="-0.059935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.52959"
                                 y3="2.29758"
                                 z3="-0.172718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.880297"
                                 y3="-1.978549"
                                 z3="-0.54035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.641462"
                                 y3="0.481581"
                                 z3="0.449264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.623111"
                                 y3="1.244573"
                                 z3="-0.226387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.546585"
                                 y3="2.513865"
                                 z3="-1.233891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.512815"
                                 y3="3.292875"
                                 z3="0.930321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.70526"
                                 y3="0.045141"
                                 z3="0.726659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.639993"
                                 y3="1.078529"
                                 z3="0.782668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.725493"
                                 y3="-0.855006"
                                 z3="-0.369693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.139403"
                                 y3="-3.251342"
                                 z3="-0.652135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.583077"
                                 y3="-1.956254"
                                 z3="-0.50324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.668921"
                                 y3="0.296932"
                                 z3="-1.289955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.521913"
                                 y3="-3.307759"
                                 z3="-0.378659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.749139"
                                 y3="-0.732738"
                                 z3="-1.340867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.584554"
                                 y3="-0.796464"
                                 z3="-0.077159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.263671"
                                 y3="-0.750503"
                                 z3="-0.341416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.292515"
                                 y3="-2.101537"
                                 z3="0.021314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.836475"
                                 y3="1.748737"
                                 z3="-0.938367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.549484"
                                 y3="4.44277"
                                 z3="0.638178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.74039"
                                 y3="-0.097799"
                                 z3="1.858642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.532835"
                                 y3="-4.4186"
                                 z3="-1.042969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.207968"
                                 y3="-4.527788"
                                 z3="-0.488876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.161351"
                                 y3="-5.62626"
                                 z3="-1.157247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.287311"
                                 y3="0.521503"
                                 z3="0.094099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.530764"
                                 y3="-5.684338"
                                 z3="-0.878927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.482135"
                                 y3="1.617629"
                                 z3="0.651539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.818782"
                                 y3="1.357423"
                                 z3="1.030515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.037888"
                                 y3="2.943073"
                                 z3="0.488963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.6653"
                                 y3="2.442713"
                                 z3="1.233518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.922877"
                                 y3="4.000166"
                                 z3="0.703127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.250089"
                                 y3="3.766164"
                                 z3="1.078919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.131635"
                                 y3="2.202492"
                                 z3="-2.221405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.754637"
                                 y3="3.604614"
                                 z3="-1.31806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.229683"
                                 y3="2.787214"
                                 z3="1.883865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.545584"
                                 y3="3.680628"
                                 z3="1.080739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.608825"
                                 y3="1.767036"
                                 z3="1.624706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.428781"
                                 y3="0.374343"
                                 z3="-2.062847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.793833"
                                 y3="-1.462399"
                                 z3="-2.153736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.248407"
                                 y3="0.221746"
                                 z3="-0.461382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.300749"
                                 y3="2.076417"
                                 z3="-0.000933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.652873"
                                 y3="0.670345"
                                 z3="-0.839432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.570967"
                                 y3="1.887699"
                                 z3="-1.739319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.832895"
                                 y3="4.996676"
                                 z3="-0.264155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.524721"
                                 y3="4.080081"
                                 z3="0.476801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.519589"
                                 y3="5.155462"
                                 z3="1.469769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.920385"
                                 y3="0.634034"
                                 z3="1.782285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.293173"
                                 y3="-1.0980"
                                 z3="1.929824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.229673"
                                 y3="0.084586"
                                 z3="2.827857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.605848"
                                 y3="-4.380429"
                                 z3="-1.252964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.279199"
                                 y3="-4.556972"
                                 z3="-0.264033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.370656"
                                 y3="-6.52797"
                                 z3="-1.463738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.06788"
                                 y3="-6.628089"
                                 z3="-0.965269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.0940"
                                 y3="-0.450301"
                                 z3="0.587413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.182535"
                                 y3="0.339264"
                                 z3="1.161448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.001459"
                                 y3="3.145029"
                                 z3="0.194828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.573357"
                                 y3="5.025738"
                                 z3="0.574908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-6.938774"
                                 y3="4.591051"
                                 z3="1.245426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                           <bond atomRefs2="a34 a60" order="S"/>
                        </bondArray>
                        <formula concise="C28H26ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">445.7714999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H26ClN3O2/c1-4-32(5-2)21-13-14-25(18(3)15-21)31-26-17-24(27(33)23-12-7-6-11-22(23)26)28(34)30-20-10-8-9-19(29)16-20/h6-17,30H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,8,9,26,28,33,34,31,24,25,15,17,11,30,19,10,32,29,7,13,16,18,12,14,20,27,1,6,5,4,2,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.2,33.1,34.1/rA:60ClO1O1NN2NC3CCC3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;;s7s10;s5s10;;s5s13;s7;s13;s12s15;;s14s18;s2s16s18;s8;s9;s10;s13;s16;s24;s3s6s18;s25s26;s6;s29;s29;s1s30;s31;s32s33;s8;s8;s9;s9;s11;s15;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s28;s6;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1354945 0.0532351 0.0392396</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="119">-14.00809 -10.00527 -9.99407 -9.95919 -9.95658 -9.95280 -9.95155 -9.95132 -9.95100 -9.93548 -9.92795 -9.92736 -9.92424 -9.92193 -9.91818 -9.91327 -9.91102 -9.90984 -9.90795 -9.90773 -9.90772 -9.90562 -9.90353 -9.90235 -9.90225 -9.89998 -9.89833 -9.89117 -9.88956 -9.17794 -7.00320 -6.98985 -6.98933 -0.98939 -0.97477 -0.88331 -0.87301 -0.85406 -0.81790 -0.80186 -0.78096 -0.76136 -0.75353 -0.72140 -0.71502 -0.70496 -0.69845 -0.68983 -0.68366 -0.66030 -0.65782 -0.63779 -0.61702 -0.59727 -0.59278 -0.58800 -0.57058 -0.55880 -0.55682 -0.54762 -0.53257 -0.51573 -0.50350 -0.49374 -0.48288 -0.47925 -0.47083 -0.46206 -0.45504 -0.44455 -0.42708 -0.42548 -0.41814 -0.41597 -0.41181 -0.40751 -0.40400 -0.40128 -0.39283 -0.39118 -0.38630 -0.38581 -0.38409 -0.38168 -0.37808 -0.37526 -0.37310 -0.36847 -0.36224 -0.35752 -0.35535 -0.35267 -0.35068 -0.34734 -0.34038 -0.33328 -0.33103 -0.32633 -0.32246 -0.32063 -0.31778 -0.31646 -0.31334 -0.30754 -0.30247 -0.29831 -0.27879 -0.26331 -0.26316 -0.24751 -0.23852 -0.23001 -0.22747 -0.22212 -0.21679 -0.21414 -0.20721 -0.19329 -0.16529</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="276">-0.13022 -0.07313 -0.05949 -0.04080 -0.03457 -0.02671 -0.01916 0.00226 0.01971 0.02866 0.05920 0.06878 0.07225 0.07816 0.09034 0.09247 0.09698 0.09913 0.10253 0.10515 0.10739 0.10987 0.11130 0.11593 0.11971 0.12601 0.12965 0.13677 0.13797 0.14181 0.14346 0.14465 0.14913 0.15168 0.15657 0.15857 0.15939 0.16385 0.16706 0.17404 0.17419 0.17965 0.18038 0.18504 0.18823 0.19072 0.19261 0.20260 0.20623 0.21062 0.21116 0.21320 0.22026 0.22363 0.23051 0.23378 0.23668 0.23941 0.24739 0.25027 0.25539 0.26089 0.26395 0.27029 0.27201 0.27545 0.27619 0.28156 0.28266 0.28738 0.29013 0.29171 0.29690 0.29883 0.30228 0.30682 0.31093 0.31324 0.31948 0.32163 0.32328 0.32760 0.33318 0.33848 0.34060 0.34358 0.34761 0.35288 0.35475 0.36019 0.36714 0.36875 0.36981 0.37091 0.37280 0.37633 0.37982 0.38084 0.38510 0.38737 0.39272 0.39443 0.39577 0.40212 0.40442 0.40707 0.40982 0.41547 0.41669 0.41924 0.42483 0.42666 0.43261 0.43506 0.43705 0.44209 0.44628 0.45208 0.45585 0.46188 0.46691 0.47361 0.47960 0.48224 0.48716 0.49161 0.50198 0.50486 0.51140 0.51616 0.51878 0.52510 0.53037 0.54183 0.54925 0.56292 0.56814 0.57736 0.58159 0.59159 0.59789 0.60273 0.60760 0.61156 0.62032 0.62578 0.63086 0.63608 0.64448 0.64547 0.65466 0.65948 0.66870 0.67318 0.68094 0.69322 0.69830 0.70549 0.71171 0.71576 0.72129 0.73339 0.74183 0.74656 0.77589 0.78907 0.79295 0.79881 0.82134 0.83262 0.84955 0.85362 0.86326 0.86993 0.87436 0.88312 0.88715 0.90303 0.91302 0.92755 0.93034 0.94215 0.94611 0.95307 0.96241 0.96945 0.97387 0.97819 0.99120 0.99658 1.00368 1.01690 1.02375 1.02809 1.03010 1.03580 1.05222 1.06066 1.06584 1.07486 1.08029 1.08713 1.08861 1.10089 1.10752 1.11160 1.12069 1.12393 1.13684 1.14316 1.14887 1.16328 1.16888 1.17246 1.18040 1.19243 1.19603 1.20937 1.22860 1.23440 1.26269 1.26979 1.27694 1.30468 1.32877 1.34452 1.35055 1.35813 1.44130 1.44560 1.45997 1.46543 1.49504 1.50416 1.52437 1.59023 1.71302 1.75984 5.88066 5.91386 5.91761 8.86716 22.26278 22.30788 22.34190 22.46611 22.49509 22.51646 22.53656 22.54608 22.57325 22.57396 22.58186 22.59285 22.61276 22.61412 22.63543 22.63872 22.64512 22.65521 22.66342 22.68041 22.69674 22.70852 22.72204 22.74446 22.78742 22.79685 22.80572 22.81611 31.53736 31.54844 31.59181 41.55661 41.57804 217.78334</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  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">8.8668 1.5771 -0.6264</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.0278</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-193.4684 -180.7815 -204.5453</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">25.6350 0.6691 5.5567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5367 12.1502 -11.6136 25.6350 0.6691 5.5567</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">619.5625 -101.1660 -63.4642 85.1779 72.4171 -94.3940 111.4095 -24.8679 -40.9492 10.8616</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23978.8213 -8194.4089 -1347.5936 1161.9481 1327.3125 105.1400 -566.8663 1355.2164 -879.1193 -5006.5337 -4205.7202 -1832.6790 -313.3753 441.7472 85.6392</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-8.626867"
                                 y3="1.860599"
                                 z3="1.186297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.648881"
                                 y3="-2.07988"
                                 z3="0.131354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.600268"
                                 y3="1.690939"
                                 z3="0.192419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.639559"
                                 y3="2.294292"
                                 z3="-0.204714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.850851"
                                 y3="-1.880767"
                                 z3="-0.74446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.669509"
                                 y3="0.565598"
                                 z3="0.346837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.717618"
                                 y3="1.255196"
                                 z3="-0.286218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.611885"
                                 y3="2.557052"
                                 z3="-1.290154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.681962"
                                 y3="3.215954"
                                 z3="0.953395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.742952"
                                 y3="0.046371"
                                 z3="0.661217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.732122"
                                 y3="1.042474"
                                 z3="0.734004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.725168"
                                 y3="-0.834064"
                                 z3="-0.492998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.179253"
                                 y3="-3.192651"
                                 z3="-0.577109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.530287"
                                 y3="-1.897739"
                                 z3="-0.490889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.739039"
                                 y3="0.318609"
                                 z3="-1.377986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.590167"
                                 y3="-3.240817"
                                 z3="-0.347427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.796815"
                                 y3="-0.703702"
                                 z3="-1.441801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.635816"
                                 y3="-0.725929"
                                 z3="-0.047531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.264152"
                                 y3="-0.711096"
                                 z3="-0.250497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.369926"
                                 y3="-2.010703"
                                 z3="-0.063787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.917498"
                                 y3="1.739754"
                                 z3="-1.157369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.676234"
                                 y3="4.38487"
                                 z3="0.839954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.83563"
                                 y3="-0.139475"
                                 z3="1.869483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.51917"
                                 y3="-4.398498"
                                 z3="-0.854561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.270613"
                                 y3="-4.487696"
                                 z3="-0.394337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.167592"
                                 y3="-5.624272"
                                 z3="-0.909117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.294819"
                                 y3="0.620294"
                                 z3="0.169036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.568517"
                                 y3="-5.672092"
                                 z3="-0.673209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.562513"
                                 y3="1.635333"
                                 z3="0.578998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.936532"
                                 y3="1.294662"
                                 z3="0.744871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.162498"
                                 y3="3.000122"
                                 z3="0.649525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.867955"
                                 y3="2.316627"
                                 z3="0.975021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.135128"
                                 y3="3.994574"
                                 z3="0.88279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.502984"
                                 y3="3.674945"
                                 z3="1.049775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.132957"
                                 y3="2.363942"
                                 z3="-2.267029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.848393"
                                 y3="3.636978"
                                 z3="-1.271203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.510205"
                                 y3="2.648795"
                                 z3="1.886126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.7103"
                                 y3="3.616017"
                                 z3="1.021459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.733612"
                                 y3="1.673997"
                                 z3="1.627946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.506569"
                                 y3="0.377368"
                                 z3="-2.153656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.821087"
                                 y3="-1.430805"
                                 z3="-2.259505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.215616"
                                 y3="0.273182"
                                 z3="-0.291259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.428757"
                                 y3="1.963487"
                                 z3="-0.203731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.714576"
                                 y3="0.655278"
                                 z3="-1.186071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.609719"
                                 y3="1.986355"
                                 z3="-1.983193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.87327"
                                 y3="4.986546"
                                 z3="-0.065402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.638632"
                                 y3="4.01407"
                                 z3="0.781496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.758993"
                                 y3="5.049962"
                                 z3="1.718955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.965517"
                                 y3="0.542089"
                                 z3="1.848895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.442891"
                                 y3="-1.16757"
                                 z3="1.937104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.397023"
                                 y3="0.072028"
                                 z3="2.79702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.598105"
                                 y3="-4.339704"
                                 z3="-1.023884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.349263"
                                 y3="-4.489551"
                                 z3="-0.209615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.379606"
                                 y3="-6.547042"
                                 z3="-1.131853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.098218"
                                 y3="-6.630017"
                                 z3="-0.709678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.049847"
                                 y3="-0.410483"
                                 z3="0.31454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.258575"
                                 y3="0.24972"
                                 z3="0.692582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.108458"
                                 y3="3.250369"
                                 z3="0.520789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.824536"
                                 y3="5.043832"
                                 z3="0.935612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.253527"
                                 y3="4.449173"
                                 z3="1.229742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                           <bond atomRefs2="a34 a60" order="S"/>
                        </bondArray>
                        <formula concise="C28H26ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">445.7714999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H26ClN3O2/c1-4-32(5-2)21-13-14-25(18(3)15-21)31-26-17-24(27(33)23-12-7-6-11-22(23)26)28(34)30-20-10-8-9-19(29)16-20/h6-17,30H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,8,9,26,28,33,34,31,24,25,15,17,11,30,19,10,32,29,7,13,16,18,12,14,20,27,1,6,5,4,2,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.2,33.1,34.1/rA:60ClO1O1NN2NC3CCC3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;;s7s10;s5s10;;s5s13;s7;s13;s12s15;;s14s18;s2s16s18;s8;s9;s10;s13;s16;s24;s3s6s18;s25s26;s6;s29;s29;s1s30;s31;s32s33;s8;s8;s9;s9;s11;s15;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s28;s6;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1398659 0.0508278 0.0382449</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= 367 367 367 367 367 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 33930 NPrTT= 172782 LenC2= 24532 LenP2D= 72107.</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= 400 RedAO= T EigKep= 1.84D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 362 362 362 362 364 MxSgAt= 60 MxSgA2= 60.</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">-1854.81717734404</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1854.92999454944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112817205403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1853.98214770536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.947846844087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.19509334535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.212945639996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1853.75348427744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.441609067912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.28490700479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.531422727351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.40803455305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123127548260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41577841494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007743861884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41680586521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001027450273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41777002796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000964162751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41803458113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264553172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41804191302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007331887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41804711546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005202446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41804427464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002840829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41803965679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004617843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41820726665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167609855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41828615724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078890590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41828508829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001068949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41828620596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001117675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41828626084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41828626430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41828626524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41828626535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.41828626539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1855.41828627</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.848537598324e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.101879410607e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.975970199748e+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=      503470 IEndB=      503470 NGot=   402653184 MDV=   402326755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326755 LenY=   402166314</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">3.48848623e+00 6.20473492e-01 -2.46451906e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042233765 -0.007987253 0.011980946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.083486871 -0.008147628 0.024577759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038673528 0.059132446 -0.009956613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008041333 0.009564021 0.000016743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033832084 0.009606545 -0.009457159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009529182 -0.000410154 0.001820169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006629605 0.009540360 0.000027010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008477579 0.001882659 -0.002405839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003469298 -0.008489073 0.002494881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004948724 0.001674970 0.002106027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003804248 0.001007006 -0.001735243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008392200 -0.018508520 -0.005249481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007522437 0.013115319 0.001375568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040578837 -0.000044018 0.006021059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004459683 0.004145580 -0.002510249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005934213 0.004906213 0.001587817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003391205 -0.006846280 -0.004521693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026774629 -0.004339033 0.004008729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043693239 -0.004177870 -0.008372531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074781401 0.007093308 -0.021116669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005161220 -0.004234231 -0.000319047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005949774 0.003801695 0.000210049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007885833 -0.000900222 0.013666014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012161957 -0.005166582 -0.002430656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011538383 -0.004923968 0.001945457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010595463 -0.006157919 -0.003804674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039474093 -0.048077908 0.010659442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010619001 -0.006526088 0.001266316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010836072 -0.017278263 -0.002249540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005048607 -0.001127865 -0.001387419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016659536 0.007912209 -0.004999388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019048365 0.002679778 -0.005403156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023095 0.007726561 -0.000267427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001375890 0.008962607 0.000143928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001817971 0.003355748 0.005909021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001796611 -0.004291892 0.001861716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003743422 0.003060153 -0.005567565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003751802 -0.002376826 -0.002005819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001973759 0.000526505 0.003356119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002304503 -0.001146555 -0.003004740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001144377 -0.001587336 0.000711090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006152157 -0.003169198 0.002071247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001409794 0.003370099 0.004910531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002340625 -0.003716349 -0.000562500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004542966 0.001561253 -0.005169698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003380492 0.002362398 -0.004800813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002822495 -0.002808569 0.000268199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664538 0.004328635 0.005366811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003410215 0.000765549 0.000167431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669195 -0.002052844 -0.001798140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003068438 0.002018950 0.001859394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353712 0.002736423 0.000998849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264609 0.001470869 0.000220221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001591184 -0.002633842 -0.001209650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002035143 -0.003476667 -0.000395460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012279807 0.003555203 -0.003387675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000831678 -0.003698694 0.000361626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004718670 -0.002739246 0.001541605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000828986 0.002641761 -0.000336040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003529673 0.002536073 0.000913112</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083486871</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013975406</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">-1855.44656429105</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44658217664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017885595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44657633745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005839198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44658222477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005887323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44658247075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44658249612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44658250094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44658250124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44658250124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44658250128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1855.44658250</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.847145492153e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.095378212161e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.944280431179e+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=      503470 IEndB=      503470 NGot=   402653184 MDV=   402326755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326755 LenY=   402166314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string" dictRef="x:label" size="400">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="400">-100.690666 -18.754007 -18.730012 -14.052826 -14.024042 -14.013778 -10.001505 -9.989512 -9.972617 -9.959827 -9.959658 -9.959287 -9.958044 -9.952951 -9.949042 -9.936328 -9.929582 -9.927035 -9.924987 -9.921857 -9.919405 -9.918934 -9.916308 -9.916038 -9.913445 -9.911697 -9.910419 -9.909585 -9.909457 -9.908749 -9.907374 -9.906629 -9.897811 -9.895392 -9.169717 -6.995426 -6.981762 -6.981464 -0.947570 -0.936924 -0.896355 -0.869053 -0.852115 -0.796974 -0.794489 -0.779447 -0.753495 -0.743795 -0.727144 -0.718108 -0.707746 -0.694194 -0.689424 -0.679482 -0.663239 -0.658062 -0.642662 -0.620966 -0.601206 -0.598376 -0.588740 -0.570509 -0.557532 -0.553220 -0.551453 -0.536413 -0.514945 -0.502803 -0.492863 -0.486246 -0.474930 -0.473462 -0.464432 -0.456073 -0.441818 -0.430649 -0.424559 -0.419608 -0.414874 -0.410946 -0.406798 -0.398290 -0.394400 -0.392087 -0.390186 -0.387889 -0.384823 -0.383017 -0.377883 -0.376073 -0.374400 -0.371933 -0.367459 -0.366130 -0.355277 -0.351381 -0.348757 -0.347056 -0.344886 -0.339622 -0.338242 -0.331640 -0.329078 -0.326842 -0.325713 -0.317803 -0.315547 -0.309449 -0.307765 -0.302987 -0.290646 -0.283684 -0.258491 -0.257593 -0.238788 -0.236100 -0.233463 -0.228046 -0.223318 -0.214032 -0.213448 -0.202747 -0.191067 -0.174263 -0.137605 -0.076528 -0.062850 -0.050350 -0.035738 -0.030658 -0.028539 -0.005095 -0.000788 0.017938 0.053651 0.061145 0.065247 0.066612 0.079602 0.086255 0.087746 0.096342 0.101330 0.104389 0.106469 0.107596 0.112704 0.113453 0.118756 0.123949 0.128215 0.131882 0.134439 0.138271 0.140907 0.143898 0.145855 0.148240 0.149373 0.152611 0.156705 0.159725 0.163608 0.165871 0.167574 0.171505 0.176775 0.178098 0.183335 0.185772 0.188409 0.196935 0.202542 0.204818 0.210238 0.212524 0.216767 0.221928 0.226891 0.231340 0.234490 0.237645 0.243875 0.249871 0.257295 0.258509 0.261310 0.263967 0.264783 0.269960 0.272568 0.275097 0.278103 0.281406 0.284971 0.288420 0.293382 0.296496 0.300007 0.305288 0.307634 0.312016 0.314063 0.316280 0.321007 0.322407 0.324886 0.336243 0.337136 0.339105 0.342895 0.344684 0.346758 0.351953 0.354260 0.358600 0.361834 0.367789 0.368877 0.371572 0.373801 0.375093 0.378612 0.380628 0.384985 0.389574 0.391101 0.392616 0.395218 0.400863 0.406867 0.410766 0.413596 0.415288 0.417001 0.421501 0.422533 0.427355 0.428685 0.431640 0.437736 0.440968 0.446539 0.450080 0.457428 0.466511 0.471965 0.478489 0.482745 0.483410 0.489365 0.499257 0.501801 0.504173 0.511304 0.520347 0.526669 0.530031 0.532900 0.552822 0.559442 0.565779 0.574409 0.580560 0.591498 0.592314 0.598674 0.606414 0.608063 0.617434 0.623235 0.625972 0.630339 0.638371 0.640546 0.646277 0.660932 0.671399 0.673537 0.685644 0.700002 0.701406 0.704345 0.711635 0.715141 0.726614 0.729314 0.746593 0.763991 0.786096 0.792043 0.798812 0.816594 0.823026 0.847515 0.851181 0.858163 0.860845 0.861806 0.886425 0.892182 0.908125 0.915710 0.925430 0.931757 0.938417 0.943280 0.956362 0.958697 0.965491 0.969554 0.976783 0.984755 0.992169 1.001528 1.009729 1.011344 1.029430 1.032792 1.035001 1.047137 1.055221 1.061458 1.068003 1.075459 1.082992 1.083700 1.088647 1.091141 1.104320 1.113880 1.118832 1.130414 1.138038 1.151614 1.153716 1.161480 1.172723 1.181876 1.188123 1.199155 1.207924 1.214929 1.241003 1.262194 1.266934 1.278627 1.311132 1.332762 1.337025 1.343880 1.353976 1.430326 1.440306 1.450752 1.464980 1.496257 1.505545 1.523339 1.585146 1.735006 1.759251 5.886888 5.919810 5.922087 8.823288 22.260493 22.303321 22.334209 22.467301 22.491420 22.507712 22.534984 22.541502 22.562682 22.569219 22.576369 22.579617 22.597656 22.613829 22.620021 22.627335 22.635345 22.644800 22.655231 22.670071 22.688216 22.708046 22.717357 22.730578 22.771666 22.778853 22.783343 22.797509 31.531075 31.544414 31.583975 41.562973 41.581177 217.725419</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="400">137.016892 29.117211 29.117542 22.046570 22.043221 22.044698 15.956425 15.954535 15.956642 15.958856 15.953650 15.958903 15.956479 15.957000 15.954895 15.955548 15.952131 15.952527 15.951770 15.952100 15.953622 15.954296 15.953071 15.955562 15.955535 15.957072 15.953924 15.953839 15.953581 15.957054 15.955674 15.955167 15.955265 15.954427 21.398047 20.479092 20.497470 20.497456 2.428671 2.563325 1.812734 1.864623 2.107856 1.543003 2.008927 1.570138 1.730036 2.123669 1.413661 1.563288 1.597647 1.644000 1.638443 1.678395 1.664608 1.975319 1.579986 1.606598 1.401883 1.596239 1.661462 1.524874 1.560671 1.470389 1.483999 1.588566 1.496756 1.591683 1.372542 1.417750 1.482552 1.241437 1.262367 1.426637 1.323424 1.193811 1.115273 1.675695 1.178643 1.368697 1.535660 1.233710 1.473434 1.204371 1.278839 1.338874 1.324316 1.276083 1.467122 1.225696 1.244188 1.617782 1.207204 1.390054 1.155642 1.462313 1.423546 2.154428 1.218444 1.161160 1.150916 1.193443 1.272597 1.254299 1.557783 1.458656 1.326695 1.565177 1.408812 1.498409 1.574742 1.470923 1.548000 2.391563 1.609666 1.206464 1.302886 1.381716 1.770215 2.382566 1.623917 2.377122 1.624657 1.680630 1.771556 1.688604 1.515039 1.387017 1.454113 1.607298 1.659995 2.660919 1.866744 1.850483 1.221543 1.347572 1.694089 1.573508 0.899424 1.317637 1.490777 1.242227 1.364348 1.329947 1.389926 1.793824 1.431274 1.354308 1.440430 1.439864 1.189590 1.202217 1.092729 1.525695 1.204943 1.193349 1.253877 1.140249 1.253951 1.280816 1.484480 1.434387 1.396594 1.300079 1.469737 1.474067 1.548839 1.321034 1.431009 1.715971 1.472631 1.343219 1.685684 1.503245 1.435051 1.381762 1.363066 1.343964 1.244423 1.184040 1.293958 1.665413 1.549766 1.529250 1.424681 1.530115 1.489304 1.599738 1.525027 1.566593 1.408527 1.578254 1.465019 1.665216 1.596346 1.493689 1.429541 1.629808 1.646922 1.913568 1.908225 1.689993 1.717462 1.556345 1.724031 1.555219 1.720199 1.688575 1.645335 1.839938 1.728863 1.904305 1.782092 2.107142 1.854906 2.062308 1.881438 1.773527 1.838182 1.995776 1.715842 1.563287 1.688416 1.725472 1.794550 1.853226 1.810557 2.116443 1.774499 1.944629 1.644110 1.914777 1.957590 1.857504 2.305671 1.943610 1.940594 2.019889 2.475752 2.331777 2.111152 1.929290 2.073929 2.151711 1.882386 1.907036 1.989229 2.239950 1.634312 2.136633 2.109319 1.809952 2.172789 1.986527 2.331736 1.727456 2.345755 2.520225 1.965410 2.173472 2.246110 2.383273 2.008550 2.638242 2.253953 2.185568 2.082879 2.371274 2.588524 2.904367 2.373451 2.484620 2.632811 2.360076 2.797249 2.421400 2.957711 2.239285 2.463900 2.473962 2.457704 2.395612 2.926315 2.490294 2.392758 2.490266 2.246623 2.400407 2.470809 2.920927 2.610394 2.548239 2.394994 2.388784 2.331282 2.430295 2.495846 2.901458 2.929720 2.690892 2.825585 2.786699 2.637005 2.849712 2.806069 2.851303 2.941229 2.792939 2.845768 2.959634 2.938311 2.932805 2.872791 2.831209 2.876578 2.927886 2.655319 2.842320 2.842285 3.009501 2.910262 2.754672 2.854891 2.620009 2.717623 2.770731 2.770614 2.764431 2.758639 2.613082 2.973295 2.972363 2.822444 2.954512 2.840877 2.831348 2.790096 2.790165 2.958280 2.917073 2.828921 2.885449 2.800640 3.020122 2.775598 2.877131 2.962541 2.687929 2.823199 2.743215 2.867421 2.865853 2.794418 2.981572 3.168899 3.626394 3.073043 3.323938 3.888668 4.254740 5.181978 5.138837 16.519647 16.522504 16.574188 34.861518 57.412615 57.410604 57.412473 57.409853 57.406650 57.409182 57.405536 57.410437 57.409235 57.409036 57.401322 57.405857 57.384514 57.405270 57.384006 57.403482 57.403162 57.394023 57.391733 57.398787 57.397560 57.396572 57.396161 57.400094 57.387964 57.387892 57.385063 57.381757 80.070404 80.071359 80.066216 105.842179 105.842931 561.924454</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.847145492153D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15785.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T13:05:03.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="400">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="400">0.74381 1.22405 0.97428 1.01004 1.08561 0.92668 1.78515 1.80292 1.80099 0.22823 0.22699 0.22773 0.70525 0.92918 0.89820 0.57664 0.94636 0.93872 1.13238 0.85929 0.96369 0.85592 1.07753 1.33652 1.00861 0.20729 0.43774 0.35057 1.13240 0.85928 0.96528 0.84509 1.23494 1.13877 1.05058 0.38716 0.25771 0.38239 1.15913 0.83112 0.80965 0.73713 1.05507 1.02750 0.99861 0.21731 0.17747 0.15627 1.15963 0.83034 0.87374 0.75921 1.00134 1.09793 0.85171 -0.03764 0.18758 0.26528 1.15917 0.83103 0.82171 0.78412 0.98210 1.00401 1.12276 0.14670 0.20804 0.45052 1.17439 0.81403 0.76896 0.28958 0.83951 0.83287 0.90829 -0.01044 -0.02770 -0.10138 1.17433 0.81427 0.73310 0.64113 0.83772 0.93537 0.85582 0.07269 0.18049 0.14115 1.17433 0.81428 0.73337 0.64039 0.93455 0.84759 0.84650 0.16801 0.09169 0.13611 1.17436 0.81380 0.75674 0.37724 0.85967 0.85524 0.88131 0.05405 -0.05733 -0.06992 1.17425 0.81394 0.74218 0.55773 0.87392 0.89435 0.89358 0.16790 0.19302 0.22312 1.17430 0.81394 0.75679 0.39960 0.87504 0.82717 0.90641 0.06309 0.08150 0.09392 1.17433 0.81367 0.75371 0.46892 0.92010 0.91433 0.78135 -0.26305 -0.03787 0.17263 1.17435 0.81378 0.76226 0.43316 0.88825 0.92012 0.77728 0.07750 0.06647 0.23577 1.17427 0.81406 0.74616 0.52679 0.89203 0.88207 0.88190 0.18034 0.13371 0.14808 1.17428 0.81370 0.75052 0.46652 0.91927 0.91385 0.80354 -0.21928 -0.05394 0.19651 1.17437 0.81395 0.75326 0.55573 0.84526 0.89055 0.88642 0.10508 0.16133 0.20343 1.17431 0.81368 0.75034 0.49550 0.93150 0.89640 0.79898 -0.13559 -0.08409 0.22746 1.17440 0.81373 0.75667 0.59395 0.94130 0.94994 0.70987 0.13552 0.14105 0.19040 1.17447 0.81356 0.78500 0.36165 0.85948 0.94476 0.72346 0.09904 0.18040 0.15340 1.17422 0.81436 0.72777 0.66939 0.88074 0.91696 0.92666 0.13726 0.20628 0.21604 1.17422 0.81436 0.72746 0.67156 0.90738 0.89098 0.92706 0.18657 0.15610 0.21398 1.17414 0.81424 0.72156 0.73549 0.91851 0.94135 0.89483 0.18987 0.25765 0.19009 1.17435 0.81394 0.75380 0.54871 0.95726 0.90947 0.76001 0.21908 0.04206 0.21295 1.17436 0.81396 0.75423 0.55410 0.95716 0.91378 0.75290 0.20864 0.05449 0.21223 1.17440 0.81407 0.75719 0.52309 0.92160 0.93492 0.75958 -0.00024 0.11239 0.23176 1.17443 0.81386 0.78532 0.23614 0.85218 0.90773 0.76689 0.13457 0.06028 0.15827 1.17438 0.81410 0.75514 0.52465 0.91962 0.93697 0.76720 -0.00108 0.13388 0.21687 1.17439 0.81406 0.76819 0.29541 0.88753 0.88089 0.80675 -0.14355 -0.17740 0.17136 1.17428 0.81403 0.74384 0.55055 0.90009 0.93607 0.81764 0.09287 0.19725 0.23137 1.17432 0.81407 0.75112 0.54310 0.96383 0.89516 0.78413 0.17149 0.02743 0.23235 1.17438 0.81395 0.75619 0.59031 0.79743 0.96532 0.83332 -0.05083 -0.02201 0.22817 1.17439 0.81408 0.75621 0.52189 0.90802 0.94813 0.76239 -0.04173 0.13132 0.22402 1.17433 0.81410 0.75104 0.50946 0.92422 0.91406 0.79996 0.10061 0.04721 0.22287 0.51228 0.26559 0.51284 0.26317 0.51259 0.26750 0.51307 0.26350 0.51985 0.24484 0.52039 0.24507 0.51451 0.22960 0.50324 0.18867 0.51339 0.26447 0.51202 0.24391 0.51270 0.26517 0.51344 0.26509 0.51152 0.23800 0.51256 0.26501 0.50840 0.23420 0.51230 0.23715 0.51200 0.25501 0.51134 0.20334 0.51157 0.20559 0.51804 0.24610 0.51841 0.24222 0.46596 0.16203 0.51350 0.22258 0.50228 0.18445 0.51766 0.25113 0.51508 0.22977</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">Cl O O N N N C C C C C C 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="400">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="400">0.74383 1.22403 0.97455 1.01041 1.08660 0.93009 1.78342 1.80195 1.80224 0.22886 0.22741 0.22797 0.67665 0.91262 0.91014 0.60347 0.95191 0.98101 1.13249 0.85922 0.96509 0.88954 1.03461 1.31913 1.02106 0.22865 0.45009 0.39170 1.13250 0.85921 0.96861 0.86590 1.21943 1.11321 1.04917 0.39334 0.28933 0.40239 1.15914 0.83110 0.81332 0.73068 1.05222 1.03483 0.99013 0.21744 0.18805 0.13226 1.15966 0.83034 0.87439 0.76261 0.97459 1.07176 0.89159 -0.02563 0.20425 0.26908 1.15915 0.83102 0.82323 0.77565 0.97871 1.02644 1.11487 0.11104 0.21467 0.45334 1.17441 0.81404 0.76870 0.31665 0.83240 0.82594 0.90633 -0.00522 -0.01491 -0.08696 1.17432 0.81427 0.73399 0.64072 0.84567 0.93203 0.85568 0.08270 0.17297 0.14644 1.17432 0.81427 0.73431 0.63886 0.93428 0.85926 0.83950 0.16249 0.10454 0.13599 1.17444 0.81383 0.75721 0.40907 0.85033 0.83020 0.87713 0.06216 -0.03554 -0.09751 1.17429 0.81395 0.74342 0.56911 0.86603 0.88182 0.89417 0.15997 0.19312 0.22112 1.17434 0.81397 0.75886 0.41418 0.86903 0.82698 0.89564 0.03640 0.11414 0.11056 1.17435 0.81370 0.75224 0.49308 0.91316 0.91466 0.77543 -0.27738 -0.04525 0.19034 1.17435 0.81380 0.76039 0.42905 0.86972 0.92787 0.78590 0.07282 0.00122 0.22791 1.17430 0.81408 0.74612 0.53907 0.89186 0.87084 0.87836 0.17627 0.12846 0.14014 1.17432 0.81374 0.74938 0.48414 0.91158 0.91148 0.79416 -0.24513 -0.06463 0.21940 1.17442 0.81394 0.75517 0.57392 0.84055 0.88012 0.88030 0.09741 0.14912 0.20531 1.17434 0.81375 0.74657 0.52684 0.92275 0.88956 0.79375 -0.14162 -0.09885 0.25034 1.17439 0.81374 0.75715 0.58817 0.93470 0.95745 0.71069 0.16285 0.13354 0.20203 1.17454 0.81361 0.77977 0.40453 0.84743 0.93540 0.70930 0.06855 0.19146 0.18009 1.17425 0.81437 0.72623 0.68241 0.87215 0.91109 0.92469 0.13736 0.19861 0.21580 1.17424 0.81438 0.72596 0.68475 0.90180 0.88223 0.92505 0.18069 0.15440 0.21247 1.17418 0.81425 0.72158 0.74379 0.92065 0.93922 0.87683 0.19053 0.25488 0.18126 1.17437 0.81396 0.75373 0.55761 0.95731 0.90742 0.74942 0.21498 0.04079 0.22281 1.17439 0.81397 0.75494 0.56476 0.95954 0.91034 0.73983 0.20577 0.05538 0.21671 1.17443 0.81410 0.75662 0.53670 0.91524 0.93537 0.74815 0.00067 0.10920 0.23876 1.17450 0.81390 0.78270 0.26033 0.84844 0.89127 0.75629 0.13789 0.06133 0.17181 1.17441 0.81412 0.75476 0.53760 0.91179 0.93705 0.75631 -0.00511 0.12596 0.23144 1.17440 0.81410 0.76780 0.30493 0.88469 0.88695 0.79763 -0.15521 -0.16983 0.19177 1.17431 0.81405 0.74517 0.56255 0.89573 0.93773 0.80507 0.07057 0.19855 0.23729 1.17435 0.81409 0.75202 0.55074 0.96840 0.88727 0.77069 0.16690 0.04907 0.23354 1.17451 0.81396 0.75232 0.62918 0.75710 0.94432 0.82825 -0.05266 -0.05137 0.24247 1.17442 0.81411 0.75618 0.52880 0.90601 0.94161 0.75471 -0.05986 0.13450 0.24146 1.17437 0.81413 0.75161 0.52692 0.92550 0.90575 0.78969 0.09640 0.04129 0.23801 0.51538 0.25142 0.51572 0.25509 0.51592 0.25611 0.51596 0.25650 0.51709 0.24836 0.51720 0.24533 0.51280 0.22856 0.50689 0.18229 0.50965 0.26997 0.51023 0.24994 0.50838 0.26889 0.50967 0.27077 0.50976 0.24032 0.50836 0.26978 0.50593 0.22883 0.50915 0.23940 0.51087 0.26032 0.51121 0.20331 0.51047 0.20032 0.51568 0.25233 0.51555 0.24912 0.46105 0.16250 0.51016 0.22227 0.50502 0.18380 0.51520 0.25743 0.51174 0.23433</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">Cl O O N N N C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.077158 -0.291591 -0.293071 -0.149171 -0.012637 -0.488107 0.468630 -0.398791 -0.397834 0.358676 -0.516997 -0.014100 0.295671 -0.063029 -0.359508 0.251578 -0.370250 0.122574 -0.434716 -0.104672 -0.656964 -0.655980 -0.817177 -0.392401 -0.395635 -0.229226 0.101546 -0.238321 0.502767 -0.441012 -0.367072 -0.038080 -0.191946 -0.263655 0.233205 0.229186 0.227969 0.227536 0.234548 0.237476 0.258642 0.310817 0.220373 0.239838 0.222732 0.219558 0.249921 0.221854 0.265240 0.251457 0.228811 0.285482 0.289203 0.231986 0.235329 0.376453 0.267569 0.311181 0.227371 0.253924</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.79657025e+00 8.23587893e-01 -7.06491392e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">12.1917 2.0934 -0.1796</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.3714</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.4383 -179.8690 -204.9274</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">27.3307 -0.0286 4.3040</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0268 12.5426 -12.5158 27.3307 -0.0286 4.3040</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">800.5819 -98.4971 -42.0489 103.0041 104.7200 -85.3715 124.1357 -15.5770 -16.7433 3.0378</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-25516.4294 -7928.4131 -1213.8717 1267.4195 1147.8090 52.1853 -490.3079 1228.2766 -773.5042 -5061.0009 -4356.2612 -1785.8519 -246.4619 357.6547 65.2986</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1855.4465825</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.562E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.397E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.0198896,9.3250797,-9.3051901,20.319719,-0.0212865,3.1998853</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C28H26Cl1N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">4.7965703 0.8235879 -0.0706491</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-8.62686689"
                        y3="1.86059924"
                        z3="1.18629668">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022753 -0.000007671 0.000001543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000061362 0.000030950 0.000007775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003243 0.000016123 -0.000008366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000043796 0.000047085 0.000017703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000042615 -0.000056806 0.000001272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000044756 -0.000033679 -0.000005788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000034630 -0.000045175 -0.000030918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000026854 0.000024059 0.000020627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000024947 -0.000013588 -0.000017240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001719 -0.000058006 -0.000041000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007427 0.000005666 0.000042872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000057347 0.000106743 0.000053102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032559 -0.000046051 -0.000005389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000040510 0.000032585 -0.000034857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000045305 0.000019143 -0.000009068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012229 -0.000014100 -0.000008557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000063066 -0.000032709 -0.000004568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012801 0.000008021 -0.000002908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017002 0.000031624 -0.000006202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000035553 -0.000003364 -0.000001255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002372 -0.000000107 0.000007124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003642 0.000003553 0.000009396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000448 0.000028063 -0.000001255</array>
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               <formula convention="iupac:inchi"
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      </module>
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269675</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
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               <parameter dictRef="g:keyword">
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            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-8.62687"
                        y3="1.8606"
                        z3="1.1863"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.64888"
                        y3="-2.07988"
                        z3="0.13135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.60027"
                        y3="1.69094"
                        z3="0.19242"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.63956"
                        y3="2.29429"
                        z3="-0.20471"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.85085"
                        y3="-1.88077"
                        z3="-0.74446"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.66951"
                        y3="0.5656"
                        z3="0.34684"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.71762"
                        y3="1.2552"
                        z3="-0.28622"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.61189"
                        y3="2.55705"
                        z3="-1.29015"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.68196"
                        y3="3.21595"
                        z3="0.9534"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.74295"
                        y3="0.04637"
                        z3="0.66122"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.73212"
                        y3="1.04247"
                        z3="0.7340"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.72517"
                        y3="-0.83406"
                        z3="-0.4930"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.17925"
                        y3="-3.19265"
                        z3="-0.57711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.53029"
                        y3="-1.89774"
                        z3="-0.49089"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.73904"
                        y3="0.31861"
                        z3="-1.37799"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.59017"
                        y3="-3.24082"
                        z3="-0.34743"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.79682"
                        y3="-0.7037"
                        z3="-1.4418"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.63582"
                        y3="-0.72593"
                        z3="-0.04753"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.26415"
                        y3="-0.7111"
                        z3="-0.2505"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.36993"
                        y3="-2.0107"
                        z3="-0.06379"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.9175"
                        y3="1.73975"
                        z3="-1.15737"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.67623"
                        y3="4.38487"
                        z3="0.83995"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.83563"
                        y3="-0.13948"
                        z3="1.86948"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.51917"
                        y3="-4.3985"
                        z3="-0.85456"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.27061"
                        y3="-4.4877"
                        z3="-0.39434"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.16759"
                        y3="-5.62427"
                        z3="-0.90912"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.29482"
                        y3="0.62029"
                        z3="0.16904"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.56852"
                        y3="-5.67209"
                        z3="-0.67321"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.56251"
                        y3="1.63533"
                        z3="0.5790"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.93653"
                        y3="1.29466"
                        z3="0.74487"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.1625"
                        y3="3.00012"
                        z3="0.64953"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.86796"
                        y3="2.31663"
                        z3="0.97502"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.13513"
                        y3="3.99457"
                        z3="0.88279"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.50298"
                        y3="3.67495"
                        z3="1.04978"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.13296"
                        y3="2.36394"
                        z3="-2.26703"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.84839"
                        y3="3.63698"
                        z3="-1.2712"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.51021"
                        y3="2.6488"
                        z3="1.88613"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.7103"
                        y3="3.61602"
                        z3="1.02146"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.73361"
                        y3="1.6740"
                        z3="1.62795"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.50657"
                        y3="0.37737"
                        z3="-2.15366"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.82109"
                        y3="-1.43081"
                        z3="-2.2595"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.21562"
                        y3="0.27318"
                        z3="-0.29126"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.42876"
                        y3="1.96349"
                        z3="-0.20373"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.71458"
                        y3="0.65528"
                        z3="-1.18607"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.60972"
                        y3="1.98636"
                        z3="-1.98319"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.87327"
                        y3="4.98655"
                        z3="-0.0654"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.63863"
                        y3="4.01407"
                        z3="0.7815"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.75899"
                        y3="5.04996"
                        z3="1.71896"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.96552"
                        y3="0.54209"
                        z3="1.8489"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.44289"
                        y3="-1.16757"
                        z3="1.9371"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.39702"
                        y3="0.07203"
                        z3="2.79702"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.59811"
                        y3="-4.3397"
                        z3="-1.02388"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.34926"
                        y3="-4.48955"
                        z3="-0.20962"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.37961"
                        y3="-6.54704"
                        z3="-1.13185"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.09822"
                        y3="-6.63002"
                        z3="-0.70968"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.04985"
                        y3="-0.41048"
                        z3="0.31454"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.25858"
                        y3="0.24972"
                        z3="0.69258"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.10846"
                        y3="3.25037"
                        z3="0.52079"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.82454"
                        y3="5.04383"
                        z3="0.93561"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.25353"
                        y3="4.44917"
                        z3="1.22974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
               </bondArray>
               <formula concise="C28H26ClN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">445.7714999999996</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/C28H26ClN3O2/c1-4-32(5-2)21-13-14-25(18(3)15-21)31-26-17-24(27(33)23-12-7-6-11-22(23)26)28(34)30-20-10-8-9-19(29)16-20/h6-17,30H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,8,9,26,28,33,34,31,24,25,15,17,11,30,19,10,32,29,7,13,16,18,12,14,20,27,1,6,5,4,2,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.2,33.1,34.1/rA:60ClO1O1NN2NC3CCC3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;;s7s10;s5s10;;s5s13;s7;s13;s12s15;;s14s18;s2s16s18;s8;s9;s10;s13;s16;s24;s3s6s18;s25s26;s6;s29;s29;s1s30;s31;s32s33;s8;s8;s9;s9;s11;s15;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s28;s6;s30;s31;s33;s34;/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-3918.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=000269675-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269675</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">35 16 16 14 14 14 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">34.9688527 15.9949146 15.9949146 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">3 0 0 2 2 2 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000189 0.000051 0.110102 0.021945</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">-9.727005e-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">3306.9096238994</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">932</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">124</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C28H26ClN3O2</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="8.354493"
                                 y3="-1.783988"
                                 z3="-0.004374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.32922"
                                 y3="2.235096"
                                 z3="0.114882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.265996"
                                 y3="-1.509138"
                                 z3="-0.263856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.982618"
                                 y3="-2.099016"
                                 z3="-0.048229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.231211"
                                 y3="2.139704"
                                 z3="-0.240453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.349443"
                                 y3="-0.40838"
                                 z3="-0.123946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.064695"
                                 y3="-1.053205"
                                 z3="-0.042209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.058473"
                                 y3="-2.182527"
                                 z3="-1.062232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.919063"
                                 y3="-3.203842"
                                 z3="0.935538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.99718"
                                 y3="-0.005302"
                                 z3="0.898789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.982512"
                                 y3="-1.007847"
                                 z3="0.898072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.085188"
                                 y3="1.058022"
                                 z3="-0.085737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.183941"
                                 y3="3.421774"
                                 z3="-0.052436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.892091"
                                 y3="2.124888"
                                 z3="-0.117916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.185161"
                                 y3="0.054543"
                                 z3="-0.952152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.24301"
                                 y3="3.442527"
                                 z3="0.043131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.24546"
                                 y3="1.080991"
                                 z3="-0.93361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.297439"
                                 y3="0.913669"
                                 z3="-0.093237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.08757"
                                 y3="0.92158"
                                 z3="-0.160791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.036798"
                                 y3="2.188926"
                                 z3="0.036738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.338211"
                                 y3="-1.410833"
                                 z3="-0.66601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.938713"
                                 y3="-4.327926"
                                 z3="0.528021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.974631"
                                 y3="-0.018955"
                                 z3="2.026569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.896376"
                                 y3="4.651114"
                                 z3="-0.052032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.925661"
                                 y3="4.685166"
                                 z3="0.141867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.208357"
                                 y3="5.874304"
                                 z3="0.035014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.96356"
                                 y3="-0.444043"
                                 z3="-0.173278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.209259"
                                 y3="5.893575"
                                 z3="0.137604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.252194"
                                 y3="-1.494229"
                                 z3="-0.164719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.638553"
                                 y3="-1.174719"
                                 z3="-0.078576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.849978"
                                 y3="-2.854648"
                                 z3="-0.287665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.579727"
                                 y3="-2.212817"
                                 z3="-0.116983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.832687"
                                 y3="-3.865803"
                                 z3="-0.322382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.212851"
                                 y3="-3.567273"
                                 z3="-0.238111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.675777"
                                 y3="-1.822626"
                                 z3="-2.034324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.300711"
                                 y3="-3.252062"
                                 z3="-1.203477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.652385"
                                 y3="-2.80139"
                                 z3="1.929556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.939021"
                                 y3="-3.618519"
                                 z3="1.034982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.901719"
                                 y3="-1.781641"
                                 z3="1.667923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.025282"
                                 y3="0.121381"
                                 z3="-1.647816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.343668"
                                 y3="1.935846"
                                 z3="-1.609987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.576959"
                                 y3="-0.04568"
                                 z3="-0.320629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.755601"
                                 y3="-1.797258"
                                 z3="0.281265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.130314"
                                 y3="-0.335452"
                                 z3="-0.530276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-9.109806"
                                 y3="-1.519972"
                                 z3="-1.450037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.228151"
                                 y3="-4.769249"
                                 z3="-0.442529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.908832"
                                 y3="-3.943635"
                                 z3="0.432135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.940528"
                                 y3="-5.132975"
                                 z3="1.285472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.116231"
                                 y3="-0.679645"
                                 z3="1.805917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.568873"
                                 y3="0.986187"
                                 z3="2.228671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.444365"
                                 y3="-0.389339"
                                 z3="2.955216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.987135"
                                 y3="4.612532"
                                 z3="-0.122638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.017181"
                                 y3="4.665024"
                                 z3="0.217958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.767235"
                                 y3="6.816706"
                                 z3="0.026351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.740578"
                                 y3="6.848376"
                                 z3="0.212359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.732674"
                                 y3="0.562317"
                                 z3="-0.027432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.962373"
                                 y3="-0.133276"
                                 z3="0.015692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.786415"
                                 y3="-3.08857"
                                 z3="-0.353332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.52028"
                                 y3="-4.911491"
                                 z3="-0.417978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.971113"
                                 y3="-4.354285"
                                 z3="-0.266095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                           <bond atomRefs2="a34 a60" order="S"/>
                        </bondArray>
                        <formula concise="C28H26ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">445.7714999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H26ClN3O2/c1-4-32(5-2)21-13-14-25(18(3)15-21)31-26-17-24(27(33)23-12-7-6-11-22(23)26)28(34)30-20-10-8-9-19(29)16-20/h6-17,30H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,8,9,26,28,33,34,31,24,25,15,17,11,30,19,10,32,29,7,13,16,18,12,14,20,27,1,6,5,4,2,3/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.2,33.1,34.1/rA:60ClO1O1NN2NC3CCC3C3C3C3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;;s7s10;s5s10;;s5s13;s7;s13;s12s15;;s14s18;s2s16s18;s8;s9;s10;s13;s16;s24;s3s6s18;s25s26;s6;s29;s29;s1s30;s31;s32s33;s8;s8;s9;s9;s11;s15;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s28;s6;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1398659 0.0508278 0.0382449</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= 33930 NPrTT= 172782 LenC2= 24532 LenP2D= 72107.</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= 400 RedAO= T EigKep= 1.84D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 359 359 361 361 362 MxSgAt= 60 MxSgA2= 60.</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">-1854.87951343740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1854.97386364985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094350212452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1854.45642818613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.517435463723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.15549621589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.699068029758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1854.49867025210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.656825963790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.29120083385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.792530581755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.26309659356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028104240293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.40548711049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142390516932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.43778099367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032293883177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44525354895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007472555278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44631236555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001058816599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44658302919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000270663646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44661111986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028090670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44662191953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010799671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44634750058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000274418957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44641564267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068142090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44640375932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011883349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44641576419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012004872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44641652150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000757314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44641654484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44641654618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44641654639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44641654647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1855.44641654652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1855.44641655</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.847146388137e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.095378375080e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.944281322215e+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=      504130 IEndB=      504130 NGot=   402653184 MDV=   402326095</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326095 LenY=   402165654</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 402652180 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 790000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.42D-14 1.00D-09 XBig12= 1.21D+04 1.03D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.42D-14 1.00D-09 XBig12= 5.07D+03 9.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.42D-14 1.00D-09 XBig12= 1.28D+01 4.56D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.42D-14 1.00D-09 XBig12= 8.37D-03 9.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 4 Test12= 3.42D-14 1.00D-09 XBig12= 1.97D-06 8.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 3.42D-14 1.00D-09 XBig12= 2.67D-10 1.50D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.42D-14 1.00D-09 XBig12= 4.02D-14 2.78D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 887 with 183 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 509.48 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">837.020 122.811 512.371 18.408 -7.221 179.061</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2518.210 692.8761145 .692 60.282 -22.973 307.460</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">PT11235.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T13:52:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="124">-100.69067 -18.75400 -18.73000 -14.05280 -14.02403 -14.01377 -10.00149 -9.98951 -9.97259 -9.95982 -9.95966 -9.95929 -9.95804 -9.95295 -9.94903 -9.93633 -9.92958 -9.92703 -9.92498 -9.92185 -9.91939 -9.91891 -9.91630 -9.91604 -9.91344 -9.91170 -9.91042 -9.90958 -9.90945 -9.90875 -9.90737 -9.90662 -9.89780 -9.89539 -9.16972 -6.99543 -6.98176 -6.98146 -0.94756 -0.93692 -0.89635 -0.86905 -0.85211 -0.79696 -0.79449 -0.77943 -0.75349 -0.74379 -0.72715 -0.71811 -0.70774 -0.69419 -0.68942 -0.67948 -0.66324 -0.65806 -0.64266 -0.62096 -0.60121 -0.59837 -0.58874 -0.57051 -0.55753 -0.55322 -0.55145 -0.53641 -0.51494 -0.50279 -0.49285 -0.48624 -0.47492 -0.47345 -0.46443 -0.45607 -0.44181 -0.43065 -0.42456 -0.41960 -0.41488 -0.41094 -0.40679 -0.39829 -0.39440 -0.39208 -0.39019 -0.38789 -0.38482 -0.38302 -0.37788 -0.37607 -0.37440 -0.37193 -0.36745 -0.36613 -0.35528 -0.35138 -0.34875 -0.34705 -0.34488 -0.33962 -0.33824 -0.33164 -0.32908 -0.32684 -0.32571 -0.31780 -0.31554 -0.30945 -0.30776 -0.30298 -0.29064 -0.28368 -0.25849 -0.25759 -0.23878 -0.23610 -0.23346 -0.22804 -0.22331 -0.21403 -0.21345 -0.20274 -0.19106 -0.17426</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="276">-0.13760 -0.07653 -0.06285 -0.05034 -0.03573 -0.03065 -0.02854 -0.00509 -0.00079 0.01794 0.05366 0.06116 0.06526 0.06663 0.07968 0.08626 0.08775 0.09634 0.10133 0.10439 0.10648 0.10760 0.11271 0.11347 0.11875 0.12395 0.12822 0.13189 0.13444 0.13827 0.14091 0.14390 0.14586 0.14825 0.14937 0.15261 0.15672 0.15973 0.16361 0.16588 0.16758 0.17151 0.17677 0.17809 0.18334 0.18578 0.18841 0.19693 0.20255 0.20482 0.21025 0.21253 0.21677 0.22195 0.22694 0.23133 0.23447 0.23765 0.24387 0.24989 0.25729 0.25851 0.26131 0.26397 0.26479 0.26997 0.27257 0.27513 0.27811 0.28140 0.28498 0.28842 0.29337 0.29653 0.30002 0.30529 0.30765 0.31201 0.31404 0.31627 0.32101 0.32242 0.32488 0.33626 0.33714 0.33913 0.34290 0.34468 0.34675 0.35197 0.35427 0.35863 0.36183 0.36781 0.36889 0.37157 0.37382 0.37511 0.37864 0.38067 0.38497 0.38963 0.39112 0.39266 0.39522 0.40092 0.40688 0.41078 0.41360 0.41532 0.41702 0.42159 0.42255 0.42736 0.42870 0.43164 0.43774 0.44096 0.44655 0.45007 0.45743 0.46653 0.47198 0.47848 0.48273 0.48340 0.48936 0.49925 0.50182 0.50420 0.51131 0.52036 0.52668 0.53004 0.53292 0.55283 0.55946 0.56580 0.57443 0.58058 0.59154 0.59235 0.59873 0.60644 0.60808 0.61743 0.62324 0.62599 0.63034 0.63837 0.64055 0.64628 0.66094 0.67142 0.67354 0.68562 0.69997 0.70140 0.70434 0.71163 0.71514 0.72661 0.72934 0.74662 0.76397 0.78611 0.79201 0.79881 0.81662 0.82301 0.84754 0.85117 0.85818 0.86085 0.86181 0.88643 0.89218 0.90812 0.91572 0.92545 0.93176 0.93844 0.94327 0.95635 0.95872 0.96551 0.96955 0.97678 0.98477 0.99220 1.00152 1.00971 1.01136 1.02944 1.03276 1.03495 1.04713 1.05523 1.06143 1.06801 1.07545 1.08298 1.08369 1.08859 1.09112 1.10432 1.11386 1.11880 1.13044 1.13802 1.15160 1.15370 1.16146 1.17271 1.18185 1.18807 1.19913 1.20792 1.21490 1.24097 1.26219 1.26690 1.27863 1.31110 1.33274 1.33702 1.34391 1.35398 1.43033 1.44030 1.45074 1.46499 1.49625 1.50555 1.52333 1.58519 1.73503 1.75925 5.88689 5.91981 5.92207 8.82327 22.26050 22.30333 22.33422 22.46730 22.49142 22.50771 22.53499 22.54151 22.56269 22.56922 22.57637 22.57963 22.59765 22.61383 22.62002 22.62734 22.63535 22.64481 22.65524 22.67007 22.68822 22.70805 22.71736 22.73059 22.77167 22.77886 22.78335 22.79751 31.53110 31.54442 31.58398 41.56298 41.58119 217.72542</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">Cl O O N N N C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.077166 -0.291607 -0.293118 -0.149273 -0.012604 -0.488124 0.468699 -0.398769 -0.397742 0.358451 -0.516621 -0.013689 0.295687 -0.062953 -0.359423 0.251637 -0.370678 0.122393 -0.435020 -0.104554 -0.656934 -0.655937 -0.817228 -0.392318 -0.395603 -0.229203 0.101783 -0.238258 0.502742 -0.441058 -0.367072 -0.038066 -0.191901 -0.263659 0.233173 0.229180 0.227916 0.227520 0.234489 0.237436 0.258713 0.310780 0.220356 0.239807 0.222731 0.219538 0.249911 0.221834 0.265247 0.251453 0.228806 0.285419 0.289194 0.231984 0.235312 0.376425 0.267533 0.311162 0.227353 0.253910</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O N N N C C C C C C 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="34">-0.077166 -0.291607 -0.293118 -0.149273 -0.012604 -0.111699 0.468699 0.063584 0.057693 0.358451 -0.282132 -0.013689 0.295687 -0.062953 -0.121987 0.251637 -0.111964 0.122393 -0.124240 -0.104554 0.025961 0.035347 -0.071722 -0.106899 -0.106409 0.002782 0.101783 -0.002946 0.502742 -0.173525 -0.055910 -0.038066 0.035452 -0.009749</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.78771692e+00 -8.41272484e-01 2.59851245e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.37019625e+02 1.22810920e+02 5.12371190e+02 1.84076228e+01 -7.22136811e+00 1.79061109e+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">-7.6273 -2.7037 -1.5928 -0.0021 -0.0015 -0.0012 12.9352 15.7900 19.3687</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">12.3383 15.7644 19.3181 34.4374 37.7861 49.1143 58.5951 70.5166 72.3668 85.0149 96.8852 99.3303 122.7798 137.6509 157.3573 172.7411 186.1906 189.0295 193.4033 194.6861 202.0286 212.8744 215.5671 232.1860 247.3635 262.9483 279.9347 296.3694 314.1587 343.8798 349.6455 356.1358 367.3093 386.1304 400.7637 414.0543 419.3209 433.3698 440.0966 444.0420 466.0360 471.2584 495.1125 496.9863 518.2737 542.1331 549.3202 570.0789 593.3690 595.8484 612.5013 644.2074 653.4980 667.6803 674.6862 682.7696 688.8531 714.7927 723.9471 747.7624 756.6376 781.7742 786.7443 788.2480 791.7256 795.5586 808.1968 825.0987 842.9373 853.1811 857.7060 861.2184 870.3676 911.0763 920.5725 925.2356 929.5566 934.5745 957.3218 969.7144 977.6728 990.0976 991.3435 994.3847 999.2927 1010.5546 1026.5708 1029.8664 1044.8891 1070.1399 1071.5880 1073.1124 1075.2124 1085.8159 1094.2121 1094.3416 1124.0204 1139.1814 1156.3604 1168.7775 1173.5288 1191.9850 1196.3973 1201.4829 1218.1882 1260.2504 1262.6313 1264.3878 1277.8499 1286.1303 1292.1603 1305.8219 1336.5800 1338.7478 1346.2305 1357.7710 1369.5306 1374.7033 1388.0853 1389.9090 1393.2307 1394.3094 1405.7731 1419.2998 1439.1716 1447.8286 1450.9245 1466.9223 1468.3930 1469.5216 1470.7327 1473.5992 1476.2837 1482.9641 1484.3780 1492.9659 1499.5137 1502.2009 1510.7742 1521.1782 1542.1512 1548.1155 1572.2852 1584.1082 1611.0107 1613.0309 1625.9314 1642.3471 2984.0145 2987.8669 2988.1311 3000.5335 3005.0933 3049.0024 3054.2955 3063.8218 3085.0293 3085.4091 3085.5220 3091.8288 3095.4668 3097.7265 3132.3687 3141.4331 3144.6923 3146.2604 3149.8519 3151.0895 3154.9198 3164.7476 3172.1762 3175.7351 3175.9289 3197.0124</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">4.4302 8.3789 4.2810 5.3055 5.0714 6.4154 4.7061 4.9287 5.4095 2.9773 3.6405 5.2101 4.1030 5.1046 5.5988 3.6457 4.0991 3.4187 3.0170 1.8791 1.6872 2.0941 1.2410 3.6255 1.9983 6.4569 4.7450 3.8759 3.3419 7.3626 5.8746 4.6558 3.8628 4.9757 10.4666 5.8149 3.6138 3.4371 3.4825 3.3041 3.9048 7.9590 3.9932 5.8910 3.3403 3.2217 4.8490 5.1586 3.4476 5.8273 5.1557 3.9991 6.0017 7.0356 5.8160 5.4738 2.2956 6.0661 4.0185 4.6059 3.7285 1.6248 1.2015 1.3521 1.6367 2.4573 1.6916 3.5920 3.0826 1.6654 2.7113 4.9171 1.5311 1.3735 1.6660 2.2049 6.8033 2.4905 1.3447 1.1284 5.9415 1.4052 1.3379 1.3920 1.9750 1.3493 2.4802 2.0684 1.4970 2.1660 3.2318 2.2185 1.8122 2.7611 1.6729 1.6453 2.1006 1.8027 1.7435 1.1012 1.0864 2.3709 2.1299 2.9929 1.7728 1.5579 1.7472 1.7632 3.6178 1.2306 1.4680 1.6974 2.0737 1.4917 1.3647 3.3108 3.5859 4.9313 1.2111 2.0157 2.0957 2.3242 1.2064 3.5123 3.6480 3.0279 3.4070 1.0488 1.0519 1.3389 2.1625 2.8227 1.0988 1.0558 1.3765 1.2904 1.9082 5.0431 1.7189 2.2935 5.1816 4.3270 8.3689 5.1666 6.5962 6.8061 5.2157 2.1995 1.0377 1.0357 1.0356 1.0603 1.0609 1.1029 1.1023 1.0980 1.0947 1.0953 1.0956 1.0984 1.1013 1.1012 1.0862 1.0887 1.0900 1.0896 1.0906 1.0874 1.0929 1.0943 1.0991 1.0962 1.0954 1.0953</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">0.5884 0.1617 0.4365 1.6675 0.1407 0.2914 0.1501 0.9567 1.0676 0.2948 1.6149 0.9821 3.5983 1.5279 1.6801 1.6941 5.3167 4.7253 13.0206 7.3004 0.6501 2.2402 1.7069 4.8806 0.2474 0.3203 5.5984 0.4796 2.7442 27.1566 5.5524 9.6101 11.1884 36.1270 9.1408 24.2286 0.7069 14.5307 8.6429 18.8431 1.9091 26.6297 10.7834 57.1911 1.6372 10.6329 42.7823 0.1270 24.5509 16.3249 12.6204 56.4761 26.1181 27.2337 3.6376 1.2024 26.0398 3.0019 34.3109 16.2022 18.4863 28.5807 6.4516 73.5716 35.1086 1.9307 33.3854 13.5608 1.4259 39.7696 4.9294 45.3731 11.2251 3.5916 0.8545 1.7618 26.5125 4.3603 1.8734 104.4425 17.0659 2.4208 9.2652 2.4979 43.1679 0.1691 34.6678 24.8193 19.2314 53.7840 32.2480 11.2693 117.6311 77.9874 11.3869 17.2192 1.5162 1.5593 6.8177 4.0798 1.2349 19.9673 31.5880 63.0579 34.0621 293.3346 33.0206 29.8780 85.3710 1.9514 1.5270 16.1523 221.6834 26.4913 328.4004 28.6126 127.4985 23.2251 13.1045 23.8711 96.4457 511.1359 29.8368 97.6701 554.5430 13.0208 312.6945 6.7171 7.9502 29.4479 18.8684 332.9435 2.4454 0.4642 8.4701 41.7937 30.5948 112.3702 5.3103 80.6312 124.1352 244.1898 109.1801 787.6465 0.4725 116.3368 402.5160 120.0523 15.4222 45.6200 26.9522 45.0809 105.3665 4.6890 7.7295 11.4588 215.8606 238.1552 164.2719 5.3511 26.6250 74.7797 4.9090 10.3925 0.9060 21.0871 15.8884 2.5623 1.7750 3.7135 35.1718 32.2608 4.1659 9.2522</array>
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</module>
