<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211485</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-6.0167"
                        y3="2.38606"
                        z3="-0.99149"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.20584"
                        y3="2.31658"
                        z3="-0.94707"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.49684"
                        y3="-1.08806"
                        z3="0.36191"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.7793"
                        y3="2.71585"
                        z3="-0.71295"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.64226"
                        y3="1.4715"
                        z3="-0.0081"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.04484"
                        y3="1.10655"
                        z3="0.71954"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.27093"
                        y3="-0.54635"
                        z3="-0.36781"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.78522"
                        y3="2.68739"
                        z3="-0.87651"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.70349"
                        y3="0.47121"
                        z3="-0.36147"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2760"
                        y3="0.87308"
                        z3="-0.14661"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.18017"
                        y3="3.2890"
                        z3="-0.65192"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.07776"
                        y3="1.12631"
                        z3="-0.14401"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.32156"
                        y3="1.67113"
                        z3="0.77084"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.01293"
                        y3="1.67504"
                        z3="-0.10732"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.34832"
                        y3="1.02102"
                        z3="-0.15751"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6130"
                        y3="-0.34938"
                        z3="0.06962"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.43483"
                        y3="1.84665"
                        z3="-0.49833"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.89813"
                        y3="-0.89212"
                        z3="-0.01387"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.98287"
                        y3="-0.04303"
                        z3="-0.33366"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.72144"
                        y3="1.33441"
                        z3="-0.5808"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.62742"
                        y3="-2.52424"
                        z3="0.62346"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.20618"
                        y3="-2.97929"
                        z3="0.80275"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.77074"
                        y3="-2.5971"
                        z3="-0.1283"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.13903"
                        y3="-3.79446"
                        z3="1.8899"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.08839"
                        y3="-3.03563"
                        z3="0.02601"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.45765"
                        y3="-4.23489"
                        z3="2.03446"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.43222"
                        y3="-3.85693"
                        z3="1.10472"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.63682"
                        y3="2.46872"
                        z3="-1.95615"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.00212"
                        y3="3.42139"
                        z3="-0.58464"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.62409"
                        y3="0.10511"
                        z3="-1.40729"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.59632"
                        y3="-0.40616"
                        z3="0.31054"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.29974"
                        y3="-0.18957"
                        z3="0.1785"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.89213"
                        y3="0.87639"
                        z3="-1.18947"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.31208"
                        y3="3.64401"
                        z3="0.38525"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.40764"
                        y3="4.09732"
                        z3="-1.36828"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.90436"
                        y3="0.49755"
                        z3="-0.51681"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.24018"
                        y3="1.38957"
                        z3="0.91627"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.29092"
                        y3="2.74413"
                        z3="0.46035"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.68567"
                        y3="1.64777"
                        z3="1.82161"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.18309"
                        y3="0.19715"
                        z3="1.1599"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.24399"
                        y3="2.91038"
                        z3="-0.70518"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.07715"
                        y3="-1.94346"
                        z3="0.16912"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.10634"
                        y3="-2.99999"
                        z3="-0.25278"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.2510"
                        y3="-2.65201"
                        z3="1.52571"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.49573"
                        y3="-1.95064"
                        z3="-0.9635"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.61176"
                        y3="-4.08606"
                        z3="2.62229"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.43105"
                        y3="-1.53643"
                        z3="-0.31712"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.04005"
                        y3="0.0123"
                        z3="-0.70228"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.84683"
                        y3="-2.74134"
                        z3="-0.69829"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.72698"
                        y3="-4.87169"
                        z3="2.87635"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.45863"
                        y3="-4.20182"
                        z3="1.22195"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
               </bondArray>
               <formula concise="C20H24ClN3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.6852999999997</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/C20H24ClN3O3/c21-17-12-16(20(25)23-6-7-24-8-10-26-11-9-24)19(13-18(17)22)27-14-15-4-2-1-3-5-15/h1-5,12-13,23H,6-11,14,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,23,24,13,10,8,9,11,12,17,18,21,22,15,20,19,16,14,1,7,6,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:51ClOOO1NNNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s2s8;s2s9;s6s10;s4s6;s14;s3s15;s15;s16;s7s18;s1s17s19;s3;s21;s22;s22;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s17;s18;s21;s21;s23;s24;s7;s7;s25;s26;s27;/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-1496.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=000211485.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211485</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">35 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">3 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">20 11 12 16 21 14 8 9 10 13 14 40 19 47 48 11 28 29 12 30 31 13 32 33 34 35 36 37 38 39 15 16 17 18 20 41 19 42 20 22 43 44 23 24 25 45 26 46 27 49 27 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.7182 1.4439 1.4415 1.37 1.4656 1.2266 1.501 1.5005 1.498 1.4793 1.3943 1.0198 1.3833 1.0042 1.0077 1.5357 1.1115 1.1123 1.5379 1.1109 1.1103 1.5458 1.1115 1.1113 1.1042 1.1038 1.1034 1.1045 1.1174 1.1123 1.4878 1.4141 1.4065 1.3975 1.3873 1.1003 1.4142 1.082 1.4236 1.503 1.1061 1.1042 1.4026 1.402 1.3973 1.0914 1.3977 1.0886 1.3987 1.0892 1.3989 1.0894 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">11 16 8 8 9 13 13 14 19 19 47 5 5 5 11 11 28 5 5 5 12 12 30 5 5 5 13 13 32 2 2 2 8 8 34 2 2 2 9 9 36 6 6 6 10 10 38 4 4 6 14 14 16 3 3 15 15 15 20 16 16 19 7 7 18 1 1 17 3 3 3 22 22 43 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">12 21 9 10 10 14 40 40 47 48 48 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 6 15 15 16 17 17 15 18 18 20 41 41 19 42 42 18 20 20 17 19 19 22 43 44 43 44 44 23 24 24 25 45 45 26 46 46 27 49 49 27 50 50 26 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">112.278 119.5933 109.6571 110.9148 110.9138 120.4161 116.7791 121.7039 120.3938 121.1419 116.2068 108.6177 112.9473 108.4021 109.9014 110.0376 106.9004 108.3445 113.0066 108.4186 109.717 109.7104 107.606 107.5789 109.5966 113.6178 109.4607 110.0081 106.5414 110.5818 108.8862 102.3653 111.8301 112.2833 110.4603 110.631 102.4583 108.9604 112.2664 111.6344 110.4869 110.6513 109.3597 109.0929 110.35 110.3475 106.956 120.4315 121.8227 117.6435 126.0577 116.3257 117.5936 113.8472 123.5411 122.6081 120.9354 118.6239 120.4398 119.0575 121.2901 119.6504 120.0895 121.2474 118.6416 119.1659 119.6863 121.1477 103.5159 108.5824 108.0303 111.9432 113.6723 110.6716 119.7965 120.0898 120.1106 119.8673 119.5958 120.5344 119.7164 120.5054 119.7782 120.0845 119.8941 120.0206 120.2216 119.8247 119.9533 119.9968 120.0403 119.963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">12 12 12 11 11 11 21 21 16 16 16 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 14 40 40 40 13 13 40 40 47 47 48 48 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 4 4 6 6 14 14 17 17 14 14 16 16 3 3 15 15 15 15 41 41 16 16 42 42 7 7 18 18 3 3 43 43 44 44 21 21 24 24 21 21 23 23 22 22 45 45 22 22 46 46 23 23 49 49 24 24 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">11 11 11 12 12 12 16 16 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">8 34 35 9 36 37 15 18 22 43 44 11 28 29 11 28 29 12 30 31 12 30 31 13 32 33 13 32 33 10 38 39 10 38 39 4 15 4 15 18 20 18 20 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 6 38 39 6 38 39 6 38 39 16 17 16 17 3 18 3 18 20 41 20 41 19 42 19 42 1 19 1 19 7 20 7 20 1 17 1 17 23 24 23 24 23 24 25 45 25 45 26 46 26 46 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-58.2405 65.0083 -178.0411 58.4928 178.3487 -64.5929 179.8376 -0.841 176.2352 57.1387 -62.9336 -59.4047 62.7833 -178.9507 177.7549 -60.057 58.209 59.4576 -62.3416 178.4655 -177.7014 60.4993 -58.6936 -82.006 159.0627 40.0167 155.8834 36.9522 -82.0939 -97.7396 24.0186 140.6809 70.4677 -167.7741 -51.1118 -6.3132 177.2975 -173.9297 9.681 -10.12 171.59 -172.4071 9.3029 57.8677 -63.6587 171.5138 -66.1537 172.3199 47.4924 176.3863 54.8599 -69.9676 -58.2618 -172.0426 63.2595 65.5345 -48.2463 -172.9442 -176.4508 69.7684 -54.9294 -178.1635 60.6627 -57.3263 -59.1452 179.6809 61.6919 57.5997 -63.5742 178.4368 155.8683 -22.3364 -27.7958 153.9995 0.211 -179.1175 178.3954 -0.9331 179.625 -0.02 1.2625 -178.3825 -179.4624 1.0502 -0.1993 -179.6867 179.6254 -0.4795 -0.736 179.1591 -177.3328 1.0015 2.1632 -179.5026 -2.4719 177.6335 179.2139 -0.6806 -48.0846 132.5615 68.6708 -110.6831 -165.0184 15.6277 -179.0512 1.5192 0.3026 -179.127 178.735 -1.3149 -0.6169 179.3332 0.1647 179.8318 179.5889 -0.7441 0.4661 -179.7526 -179.4844 0.297 -0.3161 179.7389 -179.9827 0.0723 -0.0008 179.9443 -179.7819 0.1632</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">283</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23005 NPrTT= 116078 LenC2= 18530 LenP2D= 55979.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 326 RedAO= T EigKep= 2.82D-04 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 283</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="147">0.00077 0.00150 0.00371 0.00459 0.00487 0.00581 0.00763 0.00819 0.01142 0.01214 0.01511 0.01564 0.01681 0.01780 0.01862 0.01901 0.01933 0.01965 0.01997 0.02017 0.02044 0.02063 0.02080 0.02090 0.02100 0.02105 0.02109 0.02114 0.02117 0.02136 0.02161 0.02486 0.03080 0.03110 0.04234 0.04323 0.04621 0.04911 0.04961 0.05065 0.05371 0.05394 0.05456 0.05673 0.06211 0.06262 0.06632 0.07329 0.08599 0.08817 0.08876 0.08915 0.09060 0.09390 0.10844 0.11313 0.11618 0.11744 0.12655 0.13055 0.13250 0.13896 0.14936 0.15747 0.15838 0.15993 0.16000 0.16000 0.16002 0.16005 0.16008 0.16035 0.16075 0.16192 0.18709 0.20068 0.21499 0.21941 0.21989 0.22007 0.22519 0.22806 0.23502 0.23662 0.23921 0.24183 0.24771 0.24989 0.25029 0.25179 0.25239 0.25806 0.27596 0.27851 0.28176 0.28856 0.29064 0.31502 0.31808 0.31976 0.32165 0.32383 0.32405 0.32443 0.32459 0.32517 0.32579 0.32932 0.33069 0.33174 0.33202 0.33222 0.33262 0.33279 0.33311 0.33448 0.33729 0.34649 0.34793 0.34887 0.34907 0.34950 0.35028 0.35799 0.36179 0.38096 0.38279 0.39356 0.41191 0.41648 0.41696 0.42191 0.43785 0.44296 0.45031 0.45338 0.45731 0.45821 0.46195 0.46324 0.46652 0.47008 0.48321 0.50156 0.51336 0.84454 0.88455</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.03788578D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00091242 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000031 0.000005 0.003734 0.000912</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">-2.065888e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">20 11 12 16 21 14 8 9 10 13 14 40 19 47 48 11 28 29 12 30 31 13 32 33 34 35 36 37 38 39 15 16 17 18 20 41 19 42 20 22 43 44 23 24 25 45 26 46 27 49 27 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.8349 1.4742 1.4722 1.412 1.4843 1.2785 1.488 1.4851 1.4814 1.4668 1.3819 1.026 1.3851 1.0152 1.0178 1.5364 1.1191 1.1048 1.5379 1.1198 1.1069 1.5504 1.1076 1.1167 1.1114 1.1025 1.1029 1.1118 1.1029 1.1045 1.5088 1.43 1.4186 1.4111 1.3928 1.0949 1.4242 1.0937 1.4243 1.5116 1.1089 1.1075 1.419 1.4158 1.4114 1.0965 1.414 1.0968 1.4158 1.0955 1.4133 1.0954 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">11 16 8 8 9 13 13 14 19 19 47 5 5 5 11 11 28 5 5 5 12 12 30 5 5 5 13 13 32 2 2 2 8 8 34 2 2 2 9 9 36 6 6 6 10 10 38 4 4 6 14 14 16 3 3 15 15 15 20 16 16 19 7 7 18 1 1 17 3 3 3 22 22 43 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">12 21 9 10 10 14 40 40 47 48 48 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 6 15 15 16 17 17 15 18 18 20 41 41 19 42 42 18 20 20 17 19 19 22 43 44 43 44 44 23 24 24 25 45 45 26 46 46 27 49 49 27 50 50 26 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">109.5645 119.086 109.9474 112.8644 113.2971 121.2457 120.7703 117.9505 121.1926 119.5306 119.2766 109.9337 110.9674 109.6604 109.2558 109.4194 107.5594 109.7628 111.8165 108.9783 108.8971 109.2992 108.0416 111.4818 108.235 112.3172 108.7351 108.6359 107.2929 111.254 109.6084 105.4249 109.5331 111.2021 109.7423 111.2392 105.5003 109.6809 111.2777 109.3269 109.7526 112.085 107.4638 109.6611 109.8946 109.0969 108.5702 121.7911 120.5546 117.6487 127.5007 115.5377 116.9613 116.8704 121.634 121.4955 121.5092 116.556 121.9343 120.9908 120.8927 118.1133 121.5347 121.5437 116.9216 119.8776 118.0018 122.1204 107.6561 108.0738 109.2278 111.4173 111.3007 109.0816 120.0782 120.6755 119.2457 120.375 119.5136 120.1108 120.4691 119.6963 119.8342 120.0814 119.9329 119.9845 119.9999 119.9217 120.0779 119.8272 120.0887 120.0841</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">12 12 12 11 11 11 21 21 16 16 16 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 14 40 40 40 13 13 40 40 47 47 48 48 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 4 4 6 6 14 14 17 17 14 14 16 16 3 3 15 15 15 15 41 41 16 16 42 42 7 7 18 18 3 3 43 43 44 44 21 21 24 24 21 21 23 23 22 22 45 45 22 22 46 46 23 23 49 49 24 24 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">11 11 11 12 12 12 16 16 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">8 34 35 9 36 37 15 18 22 43 44 11 28 29 11 28 29 12 30 31 12 30 31 13 32 33 13 32 33 10 38 39 10 38 39 4 15 4 15 18 20 18 20 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 6 38 39 6 38 39 6 38 39 16 17 16 17 3 18 3 18 20 41 20 41 19 42 19 42 1 19 1 19 7 20 7 20 1 17 1 17 23 24 23 24 23 24 25 45 25 45 26 46 26 46 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-57.5899 63.7025 -178.2452 57.8342 178.6191 -63.2382 -174.3 5.7865 172.5009 52.0385 -66.5178 -57.8137 63.1607 -178.1539 174.6212 -64.4044 54.2811 57.9593 -63.0057 177.6246 -174.7165 64.3186 -55.0511 -79.9865 160.4704 42.2053 154.2319 34.6887 -83.5763 -93.8878 26.9516 144.7866 83.9629 -155.1978 -37.3628 -1.0018 179.8542 -178.9111 1.9448 -0.026 -180.0063 179.821 -0.1593 58.014 -63.3224 175.207 -63.9838 174.6798 53.2092 178.4999 57.1635 -64.3071 -58.5195 -175.8455 62.7601 64.1901 -53.1358 -174.5303 -177.9886 64.6855 -56.709 177.0454 57.622 -61.305 -63.7083 176.8684 57.9413 52.7556 -66.6677 174.4053 176.9914 -2.7915 -3.8535 176.3636 -0.0376 179.8761 179.7427 -0.3437 179.996 0.2373 0.1893 -179.5695 -179.8984 0.765 0.1921 -179.1445 179.9567 0.1218 -0.2977 179.8675 -179.8618 0.1194 -0.5073 179.4739 -0.133 179.7048 179.8858 -0.2764 -66.3554 113.9065 51.9765 -127.7616 173.9716 -5.7665 -179.7784 0.4926 -0.0366 -179.7655 179.4149 -0.8281 -0.3254 179.4317 0.3461 179.9602 -179.9266 -0.3124 0.3777 -179.8973 -179.379 0.346 -0.2943 179.7417 -179.9082 0.1278 -0.0659 179.8981 -179.7905</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.016702"
                                 y3="2.386055"
                                 z3="-0.991486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.20584"
                                 y3="2.316584"
                                 z3="-0.947068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.496843"
                                 y3="-1.088061"
                                 z3="0.361906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.779299"
                                 y3="2.715853"
                                 z3="-0.71295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.642259"
                                 y3="1.471497"
                                 z3="-0.008101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.044844"
                                 y3="1.106552"
                                 z3="0.719536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.270929"
                                 y3="-0.546347"
                                 z3="-0.367809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.785219"
                                 y3="2.68739"
                                 z3="-0.87651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.703488"
                                 y3="0.471213"
                                 z3="-0.361471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.275997"
                                 y3="0.873076"
                                 z3="-0.146609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.180166"
                                 y3="3.288997"
                                 z3="-0.651923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.077763"
                                 y3="1.126314"
                                 z3="-0.144011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.321561"
                                 y3="1.671133"
                                 z3="0.770843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.012932"
                                 y3="1.675043"
                                 z3="-0.107315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.348316"
                                 y3="1.021015"
                                 z3="-0.157513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.613001"
                                 y3="-0.349379"
                                 z3="0.069616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.434825"
                                 y3="1.846654"
                                 z3="-0.498334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.898128"
                                 y3="-0.892123"
                                 z3="-0.013865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.982867"
                                 y3="-0.043034"
                                 z3="-0.333659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.721439"
                                 y3="1.334406"
                                 z3="-0.580802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.627417"
                                 y3="-2.524238"
                                 z3="0.623458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.206177"
                                 y3="-2.979291"
                                 z3="0.802747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.770743"
                                 y3="-2.597102"
                                 z3="-0.128302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.13903"
                                 y3="-3.794455"
                                 z3="1.889897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.088391"
                                 y3="-3.035634"
                                 z3="0.026011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.457651"
                                 y3="-4.234888"
                                 z3="2.034459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.432215"
                                 y3="-3.856932"
                                 z3="1.10472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.636821"
                                 y3="2.468716"
                                 z3="-1.956153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.002116"
                                 y3="3.421387"
                                 z3="-0.584638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.624087"
                                 y3="0.105112"
                                 z3="-1.407293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.596321"
                                 y3="-0.40616"
                                 z3="0.31054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.299735"
                                 y3="-0.189571"
                                 z3="0.178497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.892134"
                                 y3="0.876387"
                                 z3="-1.189466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.312077"
                                 y3="3.64401"
                                 z3="0.385252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.407642"
                                 y3="4.097315"
                                 z3="-1.368279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.904359"
                                 y3="0.497553"
                                 z3="-0.516807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.240176"
                                 y3="1.389573"
                                 z3="0.916271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.290916"
                                 y3="2.744131"
                                 z3="0.460346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.685668"
                                 y3="1.64777"
                                 z3="1.821612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.183085"
                                 y3="0.197145"
                                 z3="1.159895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.243995"
                                 y3="2.910378"
                                 z3="-0.705175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.077148"
                                 y3="-1.943455"
                                 z3="0.169119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.106338"
                                 y3="-2.999986"
                                 z3="-0.252781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.2510"
                                 y3="-2.652005"
                                 z3="1.525708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.495728"
                                 y3="-1.950642"
                                 z3="-0.963499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.611758"
                                 y3="-4.086064"
                                 z3="2.622286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.431054"
                                 y3="-1.536433"
                                 z3="-0.31712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.040047"
                                 y3="0.012296"
                                 z3="-0.702282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.846834"
                                 y3="-2.741344"
                                 z3="-0.698288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.72698"
                                 y3="-4.871692"
                                 z3="2.876346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.458627"
                                 y3="-4.201818"
                                 z3="1.221945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H24ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.6852999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24ClN3O3/c21-17-12-16(20(25)23-6-7-24-8-10-26-11-9-24)19(13-18(17)22)27-14-15-4-2-1-3-5-15/h1-5,12-13,23H,6-11,14,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,23,24,13,10,8,9,11,12,17,18,21,22,15,20,19,16,14,1,7,6,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:51ClOOO1NNNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s2s8;s2s9;s6s10;s4s6;s14;s3s15;s15;s16;s7s18;s1s17s19;s3;s21;s22;s22;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s17;s18;s21;s21;s23;s24;s7;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2284183 0.0894712 0.0659618</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-13.99610 -13.99038 -9.98208 -9.97602 -9.97490 -9.97062 -9.94920 -9.93094 -9.93026 -9.92893 -9.92024 -9.91854 -9.91811 -9.91775 -9.91642 -9.91616 -9.91478 -9.91245 -9.91184 -9.91171 -9.90986 -9.90589 -9.19048 -7.01558 -7.00225 -7.00204 -1.00090 -0.94975 -0.93811 -0.87011 -0.83229 -0.81527 -0.81408 -0.80376 -0.77246 -0.72695 -0.69637 -0.69542 -0.69349 -0.67315 -0.66604 -0.63590 -0.61037 -0.58475 -0.58022 -0.57022 -0.56125 -0.54480 -0.53943 -0.51490 -0.50654 -0.50005 -0.49787 -0.47973 -0.47172 -0.45174 -0.44436 -0.44324 -0.43436 -0.42132 -0.41763 -0.41437 -0.41254 -0.40609 -0.40583 -0.39703 -0.39040 -0.38631 -0.38187 -0.37562 -0.37405 -0.36698 -0.35050 -0.34982 -0.34330 -0.33788 -0.33531 -0.33190 -0.33040 -0.32076 -0.31854 -0.31396 -0.31293 -0.30745 -0.29955 -0.29650 -0.28214 -0.27762 -0.25608 -0.24462 -0.24315 -0.23972 -0.21182 -0.19942 -0.19301 -0.19129 -0.17830 -0.16783</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="223">-0.05657 -0.05208 -0.04875 -0.03027 0.02259 0.03360 0.04146 0.05905 0.06057 0.07053 0.07644 0.07978 0.09078 0.09624 0.09994 0.10175 0.10571 0.11225 0.11756 0.11871 0.12224 0.12596 0.13222 0.13634 0.13804 0.14459 0.15305 0.15368 0.15776 0.15830 0.16749 0.17059 0.17786 0.17971 0.18098 0.18751 0.19123 0.20088 0.20320 0.20780 0.21076 0.21440 0.21897 0.22047 0.22477 0.22744 0.23146 0.23977 0.24032 0.24954 0.25578 0.25797 0.26500 0.26668 0.26983 0.27543 0.28649 0.28786 0.30362 0.30526 0.30844 0.31213 0.31387 0.32216 0.32682 0.33166 0.33692 0.33842 0.33986 0.34658 0.35327 0.35599 0.35783 0.36143 0.36612 0.37097 0.37536 0.37984 0.38303 0.38479 0.38846 0.38891 0.39254 0.40009 0.40816 0.41243 0.41398 0.41730 0.42284 0.42585 0.43738 0.43939 0.44678 0.44864 0.45225 0.45634 0.47477 0.47709 0.47906 0.48788 0.48993 0.49612 0.50321 0.50984 0.52321 0.53100 0.54207 0.55561 0.56027 0.57839 0.58841 0.59636 0.61576 0.62258 0.63441 0.63856 0.64572 0.65339 0.65830 0.66390 0.68626 0.69182 0.69896 0.70025 0.71383 0.72669 0.73276 0.75975 0.77858 0.78096 0.79865 0.81356 0.81779 0.83767 0.84754 0.85546 0.87043 0.87902 0.88958 0.89378 0.90278 0.90722 0.91457 0.92119 0.93836 0.93938 0.95324 0.95629 0.95874 0.96998 0.97541 0.98472 1.00355 1.01801 1.01972 1.03043 1.04820 1.06067 1.07808 1.08632 1.09332 1.10524 1.11477 1.11761 1.12898 1.13120 1.14206 1.15704 1.16022 1.17030 1.17538 1.18342 1.19729 1.21231 1.22034 1.25223 1.26332 1.28404 1.32443 1.33209 1.33826 1.35100 1.36996 1.41247 1.44864 1.46363 1.49311 1.51493 1.58707 1.72349 1.73431 1.83017 5.87379 5.90648 5.92129 8.88067 22.27008 22.32148 22.47300 22.50791 22.51517 22.54464 22.55921 22.56346 22.59198 22.60370 22.60934 22.62303 22.65513 22.65825 22.66933 22.67858 22.70398 22.71755 22.78434 22.80718 31.48229 31.52899 31.54759 41.54245 41.56779 41.59062 217.80023</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 y3="1.630009"
                                 z3="0.052153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.187324"
                                 y3="0.982305"
                                 z3="-0.100157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.533765"
                                 y3="-0.381424"
                                 z3="0.155297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.225854"
                                 y3="1.835619"
                                 z3="-0.553861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.850463"
                                 y3="-0.854434"
                                 z3="-0.028579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.884928"
                                 y3="0.01347"
                                 z3="-0.481252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.524529"
                                 y3="1.367256"
                                 z3="-0.738146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.770309"
                                 y3="-2.680768"
                                 z3="0.759138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.456464"
                                 y3="-3.364266"
                                 z3="1.061711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.567174"
                                 y3="-3.404147"
                                 z3="0.079743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.232772"
                                 y3="-3.975031"
                                 z3="2.319305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.794623"
                                 y3="-4.044726"
                                 z3="0.353922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.993335"
                                 y3="-4.623916"
                                 z3="2.593316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.009125"
                                 y3="-4.659127"
                                 z3="1.611286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.560779"
                                 y3="3.36218"
                                 z3="-1.718489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.022699"
                                 y3="3.709492"
                                 z3="-0.042584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.686223"
                                 y3="1.10811"
                                 z3="-2.18223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.865257"
                                 y3="-0.024634"
                                 z3="-0.792316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.588998"
                                 y3="0.024526"
                                 z3="-0.569745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.934219"
                                 y3="1.46963"
                                 z3="-1.401564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.37054"
                                 y3="3.71276"
                                 z3="0.772276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.22953"
                                 y3="4.849472"
                                 z3="-0.630134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.025378"
                                 y3="1.221467"
                                 z3="-1.356884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.443718"
                                 y3="1.522529"
                                 z3="0.332026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.43903"
                                 y3="2.496182"
                                 z3="0.886888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.00166"
                                 y3="0.974587"
                                 z3="1.6487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.008405"
                                 y3="-0.122513"
                                 z3="0.786983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.951675"
                                 y3="2.876533"
                                 z3="-0.754338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.107584"
                                 y3="-1.896222"
                                 z3="0.183062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.211627"
                                 y3="-3.052734"
                                 z3="-0.187725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.498705"
                                 y3="-2.827657"
                                 z3="1.580348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.400083"
                                 y3="-2.9292"
                                 z3="-0.894323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.01533"
                                 y3="-3.940496"
                                 z3="3.086997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.43267"
                                 y3="-1.404301"
                                 z3="-0.478225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.897914"
                                 y3="0.209343"
                                 z3="-0.985044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.579689"
                                 y3="-4.071775"
                                 z3="-0.409728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.156195"
                                 y3="-5.094968"
                                 z3="3.568749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.960282"
                                 y3="-5.160062"
                                 z3="1.822718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H24ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.6852999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24ClN3O3/c21-17-12-16(20(25)23-6-7-24-8-10-26-11-9-24)19(13-18(17)22)27-14-15-4-2-1-3-5-15/h1-5,12-13,23H,6-11,14,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,23,24,13,10,8,9,11,12,17,18,21,22,15,20,19,16,14,1,7,6,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:51ClOOO1NNNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s2s8;s2s9;s6s10;s4s6;s14;s3s15;s15;s16;s7s18;s1s17s19;s3;s21;s22;s22;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s17;s18;s21;s21;s23;s24;s7;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1747579 0.0902512 0.0615911</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= 303 303 303 303 303 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 23005 NPrTT= 116078 LenC2= 18120 LenP2D= 54208.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 326 RedAO= T EigKep= 2.84D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 301 302 302 302 302 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.46331612496</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.41862652480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044689600159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.66373836814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245111843333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1623.92442123767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.739317130466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.82824683622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.903825598545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88306249819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054815661973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88959157533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006529077138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88992540669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333831363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.89008924409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163837395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.89011001780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020773714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88997859888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000131418916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88999037976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011780870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88998260922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007770535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88999300633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010397107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88999340240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88999340818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88999340851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88999340842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.88999340846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1624.88999341</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.618955034222e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.923836049668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.122914789995e+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=      341392 IEndB=      341392 NGot=   939524096 MDV=   939305947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305947 LenY=   939199230</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.15912631e+00 -3.02849205e+00 8.04554503e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">17 8 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 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">-0.041301454 0.029954979 -0.012130114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013563330 0.002809846 -0.013690577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011451109 -0.011806966 0.004646359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008589488 0.058836714 -0.035181074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002250170 -0.011493398 -0.016275368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008995953 0.008674024 0.000571789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000891456 0.000584144 -0.003330207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003203165 0.006780017 0.012315826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001231795 0.002492176 0.012755955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005978602 0.005386183 0.012595355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002210245 0.006785358 -0.007551197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003878141 -0.009393102 -0.004352411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008422979 0.002747451 0.002062429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003181343 -0.050302608 0.036072107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006278221 0.004845021 -0.002069802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003555326 0.009643278 -0.001293422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004965068 0.006404850 -0.001078988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000156726 0.005800213 -0.001742712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005033278 0.000552807 0.001920324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026276859 -0.027805695 0.009044194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002708672 0.006525736 -0.001682863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011392882 -0.005918539 0.003661403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001704411 0.003486392 -0.008005979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003334345 -0.001406183 0.002459274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005807339 0.003103965 -0.006912293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003950224 -0.006904613 0.008702278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010116381 -0.004440413 0.002240308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000978606 -0.003733973 -0.002647279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003986963 -0.001874059 -0.001229725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000605107 0.001001978 -0.004655924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013522 0.001853384 -0.000558439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002147644 0.004446316 0.001002865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115165 0.002315400 -0.002870256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004243303 0.002761749 0.004240976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005813852 0.003909417 0.002796742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001368303 -0.005453335 0.004894754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002015928 -0.003042983 0.005611243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003696357 -0.010184080 0.001476036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731494 -0.002250820 -0.005130916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005663307 -0.001337735 -0.002830440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000886478 -0.004252116 0.000589565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002405834 -0.007304512 0.001292477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002434877 -0.002288114 -0.000300772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350287 -0.005848772 0.001256146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000750902 0.001489789 -0.001576156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004196380 -0.000959275 0.003100133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003613 -0.011405707 0.002670098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005234256 0.008878694 -0.001679638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003167948 0.001139307 -0.003078247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001328226 -0.002360928 0.003310417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004180207 -0.001441264 0.000565746</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058836714</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010550231</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">-1624.91369461993</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91371018946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015569528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91371000172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000187737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91371026160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91371027601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91371028019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91371028129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91371028125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91371028119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</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">-1624.91371028</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.617879045499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.778338629558e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.050796625436e+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=      341392 IEndB=      341392 NGot=   939524096 MDV=   939305947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305947 LenY=   939199230</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="326">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="326">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.617879045499D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13872.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T17:22:56.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="326">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="326">0.74380 1.22406 0.97426 1.00988 1.08439 0.92683 1.79222 1.79536 1.80166 0.22766 0.22749 0.22764 0.79496 0.83413 0.90748 0.71098 0.78599 0.94363 1.13234 0.85942 0.94546 0.88271 1.18347 1.01795 1.23223 0.38478 0.19102 0.40765 1.13227 0.85937 0.93803 0.90676 1.15199 1.01463 1.29245 0.36506 0.19871 0.45718 1.13241 0.85930 0.96559 0.84186 1.27406 1.05835 1.08784 0.43640 0.25465 0.35015 1.15953 0.83074 0.83813 0.78766 0.89400 0.91061 1.16794 0.08389 0.07241 0.36091 1.15918 0.83112 0.82297 0.72840 0.96515 1.04723 1.09393 0.15196 0.24504 0.33785 1.15902 0.83138 0.81453 0.75031 0.96983 0.99337 1.20275 0.19807 0.21890 0.53924 1.17433 0.81418 0.73366 0.61770 0.90879 0.83918 0.88756 0.09323 0.10708 0.16188 1.17434 0.81418 0.73439 0.61203 0.83889 0.86038 0.93194 0.05035 0.13719 0.19731 1.17437 0.81410 0.73569 0.63219 0.79897 0.90415 0.91973 0.01954 0.13018 0.19965 1.17439 0.81415 0.74685 0.60176 0.80545 0.83268 0.96103 0.07045 0.11369 0.20979 1.17439 0.81414 0.74657 0.60012 0.92053 0.78601 0.89243 0.13807 0.08690 0.16372 1.17433 0.81421 0.73099 0.63908 0.77235 0.92647 0.92635 0.04870 0.17751 0.19684 1.17444 0.81394 0.78836 0.22368 0.89261 0.84412 0.79092 0.10263 0.11008 0.12039 1.17421 0.81386 0.74315 0.47239 0.90720 0.89519 0.85524 -0.02058 -0.16934 0.22436 1.17438 0.81378 0.77464 0.28662 0.84631 0.89922 0.81617 0.01326 -0.11904 0.17683 1.17436 0.81392 0.75149 0.55068 0.90557 0.95818 0.75769 0.05916 0.19732 0.20069 1.17416 0.81413 0.73544 0.52861 0.89693 0.92405 0.87142 0.13644 0.16851 0.29790 1.17439 0.81394 0.76621 0.28980 0.85415 0.91745 0.79934 -0.06469 -0.36171 0.13182 1.17421 0.81396 0.73027 0.70558 0.86917 0.86570 0.90531 0.11749 0.00368 0.26134 1.17437 0.81402 0.74433 0.69290 0.94394 0.69554 0.96931 0.13403 0.05129 0.23027 1.17434 0.81391 0.75558 0.38913 0.88832 0.83611 0.88503 -0.16374 0.07529 -0.11235 1.17435 0.81397 0.75324 0.54566 0.91659 0.82843 0.88472 0.02507 0.20497 0.20930 1.17436 0.81402 0.75231 0.54670 0.92866 0.81953 0.88105 0.16361 0.19926 0.18762 1.17438 0.81409 0.75621 0.51080 0.92817 0.81332 0.88182 0.07435 0.15558 0.12024 1.17439 0.81412 0.75637 0.51041 0.91351 0.81994 0.88717 -0.01820 0.21086 0.15219 1.17439 0.81413 0.75638 0.52153 0.93652 0.81320 0.86940 0.14929 0.16207 0.05256 0.51172 0.28812 0.51179 0.27387 0.51290 0.29622 0.51303 0.27945 0.51545 0.26559 0.51322 0.27380 0.51555 0.28844 0.51583 0.27083 0.51640 0.27450 0.51528 0.29059 0.50517 0.24825 0.51041 0.26017 0.48755 0.17402 0.50359 0.20599 0.52052 0.22818 0.51331 0.26085 0.51555 0.25549 0.51466 0.22333 0.51965 0.23731 0.50213 0.19227 0.49378 0.18991 0.51841 0.24292 0.51857 0.24662 0.51849 0.24334</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl O 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 H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">-0.012420 -0.237038 -0.316446 -0.260599 -0.105812 -0.382811 -0.677392 -0.337599 -0.351018 -0.328584 -0.330244 -0.322871 -0.406819 0.138830 0.104323 0.317817 -0.369076 -0.547578 0.679303 -0.446690 -0.450007 0.458372 -0.356310 -0.467131 -0.228970 -0.220743 -0.249475 0.200155 0.214349 0.190877 0.207522 0.218961 0.212984 0.196008 0.213338 0.209093 0.194133 0.246587 0.229415 0.338431 0.290412 0.251303 0.225849 0.228964 0.262014 0.243039 0.305596 0.316308 0.238672 0.234806 0.238170</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="326">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="326">0.74383 1.22403 0.97461 1.01027 1.08528 0.93320 1.79230 1.79452 1.80072 0.22818 0.22804 0.22803 0.78944 0.81725 0.89152 0.77022 0.81490 0.94608 1.13243 0.85935 0.94997 0.90140 1.17672 0.97931 1.24425 0.38333 0.19865 0.42332 1.13231 0.85938 0.93788 0.91711 1.15531 0.99049 1.28734 0.40211 0.20276 0.45737 1.13250 0.85923 0.96863 0.86063 1.28657 1.02507 1.06983 0.46124 0.24304 0.39952 1.15940 0.83091 0.82987 0.75227 0.91424 0.89921 1.19586 0.08442 0.04163 0.38721 1.15915 0.83111 0.82249 0.72631 0.96313 1.01817 1.13303 0.12225 0.18724 0.42645 1.15902 0.83141 0.81182 0.75402 0.96720 0.99833 1.19317 0.20761 0.23991 0.52165 1.17432 0.81420 0.73394 0.61249 0.90917 0.79727 0.93220 0.09420 0.06549 0.20470 1.17434 0.81420 0.73460 0.60556 0.83792 0.89820 0.89674 0.04811 0.15910 0.18012 1.17437 0.81417 0.73666 0.61716 0.81331 0.90804 0.90220 0.03708 0.15443 0.16615 1.17441 0.81415 0.74463 0.61318 0.79360 0.89813 0.89399 0.06645 0.15774 0.16441 1.17441 0.81414 0.74448 0.61033 0.91670 0.71882 0.94962 0.13782 0.05901 0.18826 1.17431 0.81421 0.73285 0.63095 0.78249 0.95061 0.90593 0.04515 0.21835 0.15132 1.17451 0.81397 0.78630 0.24214 0.88262 0.84964 0.76152 0.10380 0.07712 0.16168 1.17426 0.81389 0.74160 0.50444 0.89647 0.88406 0.85186 -0.00312 -0.17014 0.21828 1.17445 0.81381 0.77121 0.33408 0.84749 0.87151 0.80682 0.00649 -0.12288 0.16725 1.17437 0.81394 0.75317 0.56068 0.89479 0.96266 0.75953 0.04990 0.19397 0.20134 1.17419 0.81415 0.73531 0.53739 0.88871 0.91628 0.86864 0.15213 0.16231 0.28845 1.17440 0.81397 0.76638 0.29819 0.85038 0.91374 0.80143 -0.03834 -0.37729 0.11932 1.17436 0.81394 0.72612 0.76269 0.85123 0.83338 0.88378 0.12429 -0.03297 0.24324 1.17439 0.81405 0.74237 0.70067 0.93264 0.68688 0.97636 0.14542 0.04713 0.21342 1.17437 0.81394 0.75393 0.40461 0.87350 0.81655 0.90201 -0.13709 0.11532 -0.17397 1.17440 0.81402 0.75335 0.55857 0.89380 0.79973 0.91412 0.04455 0.22211 0.19657 1.17441 0.81404 0.75418 0.55310 0.90683 0.79918 0.89997 0.17500 0.19895 0.15303 1.17442 0.81414 0.75645 0.51903 0.90515 0.79185 0.90580 0.10761 0.16883 0.08246 1.17442 0.81414 0.75631 0.52133 0.88789 0.79858 0.91620 0.00659 0.20751 0.13832 1.17443 0.81416 0.75732 0.53271 0.91147 0.79616 0.89038 0.14034 0.20428 0.00847 0.50912 0.29421 0.51424 0.26714 0.50963 0.30061 0.51439 0.28031 0.51633 0.29039 0.51128 0.26958 0.51220 0.29610 0.51578 0.26977 0.51606 0.27391 0.51202 0.29789 0.51060 0.24174 0.51348 0.25851 0.47908 0.15194 0.50146 0.19528 0.51604 0.23957 0.51195 0.26575 0.51448 0.26480 0.51433 0.23899 0.51570 0.24848 0.49495 0.19498 0.48620 0.18964 0.51540 0.25201 0.51532 0.25186 0.51519 0.25000</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl O 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 H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">-0.072436 -0.248718 -0.342077 -0.306261 -0.095010 -0.389340 -0.684135 -0.337965 -0.348886 -0.323558 -0.320685 -0.313589 -0.406172 0.146687 0.088398 0.329775 -0.364346 -0.537567 0.677823 -0.380061 -0.433326 0.456830 -0.371211 -0.428703 -0.225753 -0.221296 -0.229734 0.196670 0.218616 0.189763 0.205293 0.193277 0.219135 0.191701 0.214445 0.210029 0.190092 0.247664 0.228010 0.368984 0.303264 0.244383 0.222292 0.220725 0.246689 0.235827 0.310071 0.324156 0.232592 0.232822 0.234814</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.16084839e+00 -3.50857163e+00 7.01739948e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9506 -8.9179 1.7836</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5612</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1350 3.6022 -0.2273</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4804 -5.8040 -2.6764 4.1350 3.6022 -0.2273</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-241.0867 -97.6131 20.3687 17.0112 -219.4351 24.8735 26.2310 -53.6169 47.8109 20.0923</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13236.1334 -6855.0750 -1165.9885 -793.6148 260.9181 -524.2070 877.4224 -162.4539 881.6226 -3546.5444 -2598.7591 -1221.3479 510.1020 66.7995 -205.3832</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">-1624.9137103</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.654E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.139E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3049839,-4.3151618,-1.9898222,3.0742388,2.6781676,-0.1689814</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H24Cl1N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1608484 -3.5085716 0.7017399</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.83382035"
                        y3="2.51066498"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000023490 -0.000016399 0.000009546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002758 -0.000002592 0.000000664</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.3" size="3">0.000003790 0.000013691 -0.000003369</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                  </atom>
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                        id="a2"
                        x3="6.24275894"
                        y3="3.10686956"
                        z3="-1.0663554"/>
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                        x3="-1.49739136"
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                        x3="-0.65869776"
                        y3="2.85492536"
                        z3="-0.26971768"/>
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                        y3="1.73975086"
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                        id="a8"
                        x3="3.79630007"
                        y3="3.19201388"
                        z3="-0.63780672"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.85671225"
                        y3="1.04496007"
                        z3="-1.07730687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.45371625"
                        y3="1.11990813"
                        z3="-0.4770376"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.17363812"
                        y3="3.79333976"
                        z3="-0.31861643"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.22271493"
                        y3="1.66972994"
                        z3="-0.74761154"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.54113969"
                        y3="1.4074908"
                        z3="0.74293676"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.83315077"
                        y3="1.63000886"
                        z3="0.05215265"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.18732356"
                        y3="0.98230546"
                        z3="-0.10015697"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.53376547"
                        y3="-0.3814238"
                        z3="0.15529671"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.22585386"
                        y3="1.83561874"
                        z3="-0.55386143"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.85046279"
                        y3="-0.85443365"
                        z3="-0.02857894"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.8849277"
                        y3="0.01347041"
                        z3="-0.4812522"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.52452905"
                        y3="1.36725556"
                        z3="-0.73814567"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.77030934"
                        y3="-2.68076838"
                        z3="0.75913795"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.45646384"
                        y3="-3.3642657"
                        z3="1.06171112"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.56717364"
                        y3="-3.40414749"
                        z3="0.07974251"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.23277193"
                        y3="-3.97503099"
                        z3="2.31930522"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.79462333"
                        y3="-4.04472565"
                        z3="0.35392237"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.99333529"
                        y3="-4.6239163"
                        z3="2.59331633"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.00912526"
                        y3="-4.65912658"
                        z3="1.61128559"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.56077861"
                        y3="3.36218018"
                        z3="-1.71848883"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.02269942"
                        y3="3.70949231"
                        z3="-0.04258432"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.68622266"
                        y3="1.10810973"
                        z3="-2.18222984"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.86525653"
                        y3="-0.02463443"
                        z3="-0.79231632"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.58899788"
                        y3="0.02452565"
                        z3="-0.56974507"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.93421941"
                        y3="1.46962986"
                        z3="-1.40156373"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.37054022"
                        y3="3.71276047"
                        z3="0.77227553"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.2295295"
                        y3="4.84947238"
                        z3="-0.63013448"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.02537777"
                        y3="1.22146743"
                        z3="-1.3568839"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.44371756"
                        y3="1.52252887"
                        z3="0.33202555"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.4390298"
                        y3="2.49618185"
                        z3="0.88688779"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.00166016"
                        y3="0.97458661"
                        z3="1.64869972"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.00840543"
                        y3="-0.12251271"
                        z3="0.78698318"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.95167511"
                        y3="2.87653297"
                        z3="-0.754338"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.10758443"
                        y3="-1.89622219"
                        z3="0.18306186"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.21162733"
                        y3="-3.05273366"
                        z3="-0.18772518"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.49870524"
                        y3="-2.8276571"
                        z3="1.58034818"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.40008347"
                        y3="-2.92919984"
                        z3="-0.894323"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.01532983"
                        y3="-3.94049649"
                        z3="3.08699716"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.43266981"
                        y3="-1.40430063"
                        z3="-0.47822543"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.89791409"
                        y3="0.20934311"
                        z3="-0.9850435"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.57968879"
                        y3="-4.07177451"
                        z3="-0.40972805"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.1561955"
                        y3="-5.09496792"
                        z3="3.56874906"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.9602818"
                        y3="-5.16006236"
                        z3="1.82271813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.6852999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24ClN3O3/c21-17-12-16(20(25)23-6-7-24-8-10-26-11-9-24)19(13-18(17)22)27-14-15-4-2-1-3-5-15/h1-5,12-13,23H,6-11,14,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,23,24,13,10,8,9,11,12,17,18,21,22,15,20,19,16,14,1,7,6,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:51ClOOO1NNNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s2s8;s2s9;s6s10;s4s6;s14;s3s15;s15;s16;s7s18;s1s17s19;s3;s21;s22;s22;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s17;s18;s21;s21;s23;s24;s7;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211485</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H24ClN3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.83382"
                        y3="2.51067"
                        z3="-1.32574"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.24276"
                        y3="3.10687"
                        z3="-1.06635"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.49739"
                        y3="-1.23037"
                        z3="0.60144"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.6587"
                        y3="2.85493"
                        z3="-0.26972"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.78929"
                        y3="1.73975"
                        z3="-0.31357"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.19266"
                        y3="0.85868"
                        z3="0.56447"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.18169"
                        y3="-0.43814"
                        z3="-0.66288"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.7963"
                        y3="3.19201"
                        z3="-0.63781"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.85671"
                        y3="1.04496"
                        z3="-1.07731"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.45372"
                        y3="1.11991"
                        z3="-0.47704"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.17364"
                        y3="3.79334"
                        z3="-0.31862"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.22271"
                        y3="1.66973"
                        z3="-0.74761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.54114"
                        y3="1.40749"
                        z3="0.74294"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.83315"
                        y3="1.63001"
                        z3="0.05215"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.18732"
                        y3="0.98231"
                        z3="-0.10016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.53377"
                        y3="-0.38142"
                        z3="0.1553"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.22585"
                        y3="1.83562"
                        z3="-0.55386"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.85046"
                        y3="-0.85443"
                        z3="-0.02858"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.88493"
                        y3="0.01347"
                        z3="-0.48125"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.52453"
                        y3="1.36726"
                        z3="-0.73815"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.77031"
                        y3="-2.68077"
                        z3="0.75914"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.45646"
                        y3="-3.36427"
                        z3="1.06171"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.56717"
                        y3="-3.40415"
                        z3="0.07974"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.23277"
                        y3="-3.97503"
                        z3="2.3193"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.79462"
                        y3="-4.04473"
                        z3="0.35392"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.99334"
                        y3="-4.62392"
                        z3="2.59332"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.00913"
                        y3="-4.65913"
                        z3="1.61129"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.56078"
                        y3="3.36218"
                        z3="-1.71849"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.0227"
                        y3="3.70949"
                        z3="-0.04258"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.68622"
                        y3="1.10811"
                        z3="-2.18223"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.86526"
                        y3="-0.02463"
                        z3="-0.79232"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.5890"
                        y3="0.02453"
                        z3="-0.56975"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.93422"
                        y3="1.46963"
                        z3="-1.40156"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.37054"
                        y3="3.71276"
                        z3="0.77228"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.22953"
                        y3="4.84947"
                        z3="-0.63013"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.02538"
                        y3="1.22147"
                        z3="-1.35688"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.44372"
                        y3="1.52253"
                        z3="0.33203"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.43903"
                        y3="2.49618"
                        z3="0.88689"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.00166"
                        y3="0.97459"
                        z3="1.6487"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.00841"
                        y3="-0.12251"
                        z3="0.78698"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.95168"
                        y3="2.87653"
                        z3="-0.75434"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.10758"
                        y3="-1.89622"
                        z3="0.18306"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.21163"
                        y3="-3.05273"
                        z3="-0.18773"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.49871"
                        y3="-2.82766"
                        z3="1.58035"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.40008"
                        y3="-2.9292"
                        z3="-0.89432"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.01533"
                        y3="-3.9405"
                        z3="3.0870"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.43267"
                        y3="-1.4043"
                        z3="-0.47823"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.89791"
                        y3="0.20934"
                        z3="-0.98504"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.57969"
                        y3="-4.07177"
                        z3="-0.40973"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.1562"
                        y3="-5.09497"
                        z3="3.56875"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.96028"
                        y3="-5.16006"
                        z3="1.82272"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
               </bondArray>
               <formula concise="C20H24ClN3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.6852999999997</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/C20H24ClN3O3/c21-17-12-16(20(25)23-6-7-24-8-10-26-11-9-24)19(13-18(17)22)27-14-15-4-2-1-3-5-15/h1-5,12-13,23H,6-11,14,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,23,24,13,10,8,9,11,12,17,18,21,22,15,20,19,16,14,1,7,6,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:51ClOOO1NNNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s2s8;s2s9;s6s10;s4s6;s14;s3s15;s15;s16;s7s18;s1s17s19;s3;s21;s22;s22;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s17;s18;s21;s21;s23;s24;s7;s7;s25;s26;s27;/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-22763.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=000211485-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211485</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">35 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">3 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000183 0.000049 0.076682 0.024158</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">-1.643961e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2484.7492495308</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">756</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H24ClN3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.346651"
                                 y3="-3.365668"
                                 z3="0.269584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.697666"
                                 y3="-2.276802"
                                 z3="0.393303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.560815"
                                 y3="1.318966"
                                 z3="-0.215842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.170049"
                                 y3="-2.689516"
                                 z3="-0.602878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.081683"
                                 y3="-1.074731"
                                 z3="-0.015212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.400839"
                                 y3="-0.440127"
                                 z3="-0.74432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.095357"
                                 y3="-0.428275"
                                 z3="0.52838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.287682"
                                 y3="-2.542047"
                                 z3="-0.152301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.040701"
                                 y3="-0.518619"
                                 z3="0.972942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.672919"
                                 y3="-0.715337"
                                 z3="0.269211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.735769"
                                 y3="-2.830261"
                                 z3="-0.577167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.480827"
                                 y3="-0.827125"
                                 z3="0.530378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.812647"
                                 y3="-0.726295"
                                 z3="-1.020615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.510571"
                                 y3="-1.458798"
                                 z3="-0.540975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.941562"
                                 y3="-1.072123"
                                 z3="-0.259462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.471774"
                                 y3="0.246356"
                                 z3="-0.099702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.854078"
                                 y3="-2.151472"
                                 z3="-0.137577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.841679"
                                 y3="0.463595"
                                 z3="0.159928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.748156"
                                 y3="-0.628646"
                                 z3="0.276543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.205494"
                                 y3="-1.936394"
                                 z3="0.121842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.030466"
                                 y3="2.698292"
                                 z3="0.066817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.822355"
                                 y3="3.606622"
                                 z3="0.049107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.182824"
                                 y3="3.47259"
                                 z3="1.041748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.680864"
                                 y3="4.601039"
                                 z3="-0.948756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.311185"
                                 y3="4.320462"
                                 z3="1.033902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.445023"
                                 y3="5.456506"
                                 z3="-0.953955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.443072"
                                 y3="5.317037"
                                 z3="0.036953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.07434"
                                 y3="-3.068192"
                                 z3="0.812042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.594703"
                                 y3="-2.945265"
                                 z3="-0.912386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.876947"
                                 y3="-0.943051"
                                 z3="1.996148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.902713"
                                 y3="0.578175"
                                 z3="1.030626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.655676"
                                 y3="0.305037"
                                 z3="0.699673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.203561"
                                 y3="-1.399042"
                                 z3="1.016995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.923238"
                                 y3="-2.390335"
                                 z3="-1.580476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.935639"
                                 y3="-3.914231"
                                 z3="-0.60255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.212081"
                                 y3="-0.48967"
                                 z3="1.28391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.68295"
                                 y3="-0.324819"
                                 z3="-0.440685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.86199"
                                 y3="-1.720157"
                                 z3="-1.496219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.212068"
                                 y3="0.022257"
                                 z3="-1.727739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.067215"
                                 y3="0.526788"
                                 z3="-0.663973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.439741"
                                 y3="-3.158285"
                                 z3="-0.253852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.239206"
                                 y3="1.476912"
                                 z3="0.266639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.521905"
                                 y3="2.697453"
                                 z3="1.060878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.769479"
                                 y3="2.996714"
                                 z3="-0.702161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.079602"
                                 y3="2.701398"
                                 z3="1.814345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.448698"
                                 y3="4.704965"
                                 z3="-1.725011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.476471"
                                 y3="0.506252"
                                 z3="0.637822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.71658"
                                 y3="-1.231076"
                                 z3="0.603147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.082547"
                                 y3="4.211066"
                                 z3="1.804132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.544595"
                                 y3="6.223904"
                                 z3="-1.729241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.316815"
                                 y3="5.978019"
                                 z3="0.033249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H24ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.6852999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24ClN3O3/c21-17-12-16(20(25)23-6-7-24-8-10-26-11-9-24)19(13-18(17)22)27-14-15-4-2-1-3-5-15/h1-5,12-13,23H,6-11,14,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,23,24,13,10,8,9,11,12,17,18,21,22,15,20,19,16,14,1,7,6,5,4,2,3/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:51ClOOO1NNNCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s2s8;s2s9;s6s10;s4s6;s14;s3s15;s15;s16;s7s18;s1s17s19;s3;s21;s22;s22;s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s17;s18;s21;s21;s23;s24;s7;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1747579 0.0902512 0.0615911</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= 23005 NPrTT= 116078 LenC2= 18120 LenP2D= 54208.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 326 RedAO= T EigKep= 2.84D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 301 301 301 301 301 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.50100620336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1623.82539725241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.675608950955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.45306270889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.627665456483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.86289316898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.409830460095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.87827232169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015379152708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91153686731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033264545615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91331613925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001779271945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91349201641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175877161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91356439459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072378175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91357513009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010735504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91375359228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178462189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91375922352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005631238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91375622221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003001311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91376481696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008594747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91376571704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000900085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91376573798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91376573895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91376573903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1624.91376573899</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">-1624.91376574</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.617878903872e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.778339084199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.050797165057e+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=      341932 IEndB=      341932 NGot=   939524096 MDV=   939305407</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305407 LenY=   939198690</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523256 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 6.57D+02 1.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 1.87D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 6.79D-01 9.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 4.22D-04 2.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 1.15D-07 2.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 1.11D-11 2.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 3.05D-15 4.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 732 with 156 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 267.99 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">355.015 41.239 284.938 -5.213 -9.893 164.016</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">588.470 61.573 513.823 -11.756 -32.431 297.773</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">PT8410.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T17:58:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-100.70622 -18.81401 -18.74960 -18.71108 -14.02622 -14.00352 -13.98648 -9.98628 -9.98405 -9.98010 -9.97733 -9.95954 -9.93731 -9.93177 -9.92943 -9.92739 -9.92590 -9.92578 -9.92542 -9.92533 -9.91942 -9.91693 -9.91655 -9.91612 -9.91473 -9.91277 -9.91065 -9.18513 -7.01065 -6.99735 -6.99692 -0.98605 -0.92411 -0.92258 -0.86632 -0.83470 -0.81987 -0.79988 -0.79317 -0.76476 -0.72441 -0.69591 -0.69408 -0.68992 -0.67624 -0.66813 -0.63831 -0.61636 -0.58027 -0.57743 -0.56847 -0.56397 -0.54620 -0.54375 -0.51474 -0.50620 -0.49995 -0.49456 -0.47866 -0.47281 -0.44887 -0.44438 -0.44009 -0.43566 -0.42358 -0.41591 -0.41252 -0.41137 -0.40362 -0.40235 -0.39722 -0.39164 -0.38437 -0.37919 -0.37415 -0.37229 -0.36313 -0.34982 -0.34723 -0.34326 -0.33844 -0.33727 -0.33267 -0.32810 -0.32009 -0.31935 -0.31233 -0.30952 -0.30546 -0.29716 -0.29229 -0.28366 -0.27582 -0.25723 -0.24803 -0.24608 -0.24360 -0.21469 -0.20127 -0.19233 -0.18958 -0.18512 -0.16147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="223">-0.06597 -0.05711 -0.05613 -0.03730 -0.01880 0.02720 0.03244 0.05246 0.05856 0.06955 0.07226 0.08531 0.08823 0.09406 0.09975 0.10524 0.11062 0.11302 0.11543 0.11727 0.12117 0.12693 0.13036 0.13358 0.13569 0.14109 0.14364 0.14859 0.15093 0.15637 0.15932 0.16518 0.16886 0.17202 0.17761 0.18487 0.18877 0.19620 0.19806 0.20120 0.20795 0.21082 0.21276 0.21492 0.21814 0.22292 0.22597 0.23407 0.23977 0.24209 0.25108 0.25435 0.25781 0.26538 0.26698 0.27137 0.27994 0.28547 0.29709 0.29824 0.30166 0.31082 0.31353 0.31879 0.32125 0.32426 0.32878 0.33168 0.33627 0.34171 0.34443 0.34983 0.35193 0.35469 0.35673 0.36393 0.36611 0.36845 0.37562 0.37898 0.38339 0.38534 0.38755 0.39148 0.39435 0.40034 0.40160 0.40789 0.41167 0.41864 0.42423 0.42674 0.43149 0.43384 0.43631 0.44384 0.45439 0.46424 0.46803 0.47512 0.48238 0.48767 0.48995 0.49250 0.51243 0.51638 0.52616 0.53665 0.54565 0.56407 0.57490 0.58760 0.59504 0.60687 0.61498 0.62232 0.62319 0.63339 0.64340 0.65089 0.66089 0.68467 0.68787 0.69984 0.70821 0.72728 0.73220 0.75259 0.76771 0.78407 0.79039 0.80936 0.81317 0.83805 0.84584 0.85428 0.87101 0.87250 0.88147 0.88749 0.89081 0.89122 0.91053 0.91123 0.92232 0.93441 0.93760 0.94244 0.95989 0.96513 0.97145 0.98375 0.99949 1.00662 1.01697 1.02441 1.03241 1.05633 1.06835 1.07880 1.09080 1.10011 1.11559 1.12067 1.12170 1.12678 1.13924 1.14334 1.14640 1.15247 1.16455 1.18103 1.19526 1.20446 1.21841 1.22749 1.25994 1.28187 1.29926 1.30946 1.32891 1.35043 1.37252 1.41222 1.44217 1.47032 1.47644 1.49645 1.58717 1.71498 1.73947 1.80413 5.87567 5.91252 5.92348 8.82920 22.25979 22.31605 22.47191 22.50078 22.50581 22.53433 22.55477 22.55977 22.58461 22.59519 22.60624 22.61526 22.64110 22.65249 22.65674 22.66136 22.69151 22.70382 22.75835 22.78971 31.47794 31.53567 31.54260 41.53176 41.54694 41.59161 217.73252</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl O 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 H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.072445 -0.248711 -0.342017 -0.306294 -0.095016 -0.389292 -0.684159 -0.338013 -0.348874 -0.323555 -0.320691 -0.313623 -0.406139 0.146741 0.088304 0.329815 -0.364409 -0.537583 0.677957 -0.380134 -0.433244 0.456637 -0.371220 -0.428727 -0.225708 -0.221268 -0.229730 0.196672 0.218635 0.189753 0.205296 0.193269 0.219130 0.191699 0.214450 0.210045 0.190097 0.247649 0.228008 0.368955 0.303295 0.244391 0.222308 0.220709 0.246719 0.235849 0.310079 0.324165 0.232589 0.232819 0.234818</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.072445 -0.248711 -0.342017 -0.306294 -0.095016 -0.020336 -0.049915 0.077294 0.046175 0.088845 0.085458 0.086519 0.069518 0.146741 0.088304 0.329815 -0.061114 -0.293192 0.677957 -0.380134 0.009772 0.456637 -0.124501 -0.192879 0.006881 0.011551 0.005088</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.63123167e+00 3.37123848e+00 3.56362638e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.55015147e+02 4.12393638e+01 2.84938324e+02 -5.21313078e+00 -9.89293881e+00 1.64016333e+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">-0.0022 -0.0007 -0.0002 1.0711 1.9887 4.9010 12.6975 22.0542 22.9544</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="147">11.3686 21.7005 22.8951 27.2504 28.8015 40.3722 54.8923 71.3394 73.3700 94.8236 98.3226 133.2608 145.4861 159.3744 190.0638 214.1435 231.3938 243.7194 251.6259 261.1990 291.6206 308.9494 326.0381 341.1674 354.7587 366.2848 375.5131 387.1359 397.0949 401.7498 410.1339 434.2630 445.5179 470.6881 487.3712 489.6337 501.7807 562.9238 596.6052 599.5778 616.9124 623.8184 634.0880 666.9385 696.6729 702.2874 711.9929 729.5158 744.3943 755.5573 764.2514 770.2815 806.5490 828.2111 830.0773 840.8900 844.5596 854.7010 899.0389 915.7976 937.8174 941.5654 978.6260 989.8277 991.8864 998.0631 1000.8759 1001.4781 1017.2778 1027.2757 1028.3618 1041.6244 1052.1798 1055.4683 1072.7945 1090.7731 1091.3311 1110.5808 1123.8841 1135.1743 1165.5781 1169.7565 1174.8692 1188.6130 1190.2131 1194.8456 1222.0272 1226.1134 1244.1838 1254.7342 1263.7476 1273.2863 1293.8592 1303.5617 1314.5798 1322.3364 1325.3905 1334.9681 1351.0703 1351.7299 1369.3082 1373.3775 1385.3256 1389.9272 1390.7727 1426.8528 1442.9002 1444.6258 1445.0315 1450.2065 1452.2220 1460.2213 1477.6341 1480.3173 1487.3162 1502.6616 1522.9045 1549.9976 1590.5290 1597.3313 1616.4921 1617.6551 1640.6305 2862.0587 2873.2782 2896.3390 2952.4471 2958.5452 2964.4126 3013.0752 3021.0475 3022.8551 3028.0735 3049.4502 3077.3200 3083.0664 3091.3472 3123.8148 3127.7782 3139.8417 3152.1094 3155.9154 3158.7096 3168.0740 3460.8445 3548.6073 3697.7761</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">6.2437 4.1470 4.6205 4.5584 3.9466 5.7581 5.6890 4.0143 5.0936 5.7516 4.5778 6.7420 3.3991 6.8750 5.1809 6.4016 3.5747 2.0958 3.9136 3.4871 4.1570 3.1991 2.5653 3.6353 6.2788 3.9594 2.7929 3.2898 1.5343 2.7983 2.4373 5.5113 2.4865 2.8046 1.7922 1.9505 4.6912 5.5952 3.4817 3.0583 5.6158 3.8814 8.3411 4.8822 2.8865 1.8765 1.1602 3.7735 3.9893 1.6326 2.2112 3.8203 3.7200 2.4126 2.6322 1.8761 2.3450 1.2501 2.3294 2.0462 2.8096 1.3716 1.3944 2.9687 2.3609 2.7797 1.5971 2.1909 5.3119 2.1749 2.2014 3.3242 1.8018 1.8329 2.3789 1.5134 3.1028 2.4186 4.9411 2.6639 2.3820 2.0910 1.0546 1.1169 1.0642 1.0982 1.2569 2.1859 2.0709 1.6151 1.3457 1.3367 1.2582 1.2267 3.0092 1.3666 1.3181 1.2459 1.3219 1.5171 1.3413 1.2946 6.2161 1.3818 4.6092 5.1415 2.1951 1.0832 1.1112 1.0931 1.1000 1.0983 1.0954 1.1548 2.3653 2.9338 2.2401 6.8905 5.7570 6.1191 2.2884 3.7155 2.3010 1.0699 1.0703 1.0679 1.0663 1.0665 1.0563 1.0910 1.0612 1.0889 1.1071 1.0892 1.0966 1.0976 1.1039 1.0873 1.0871 1.0917 1.0963 1.0900 1.0916 1.1016 1.0800 1.0458 1.1032</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0005 0.0012 0.0014 0.0020 0.0019 0.0055 0.0101 0.0120 0.0162 0.0305 0.0261 0.0705 0.0424 0.1029 0.1103 0.1730 0.1128 0.0733 0.1460 0.1402 0.2083 0.1799 0.1607 0.2493 0.4656 0.3130 0.2320 0.2905 0.1425 0.2661 0.2415 0.6124 0.2908 0.3661 0.2508 0.2755 0.6959 1.0446 0.7302 0.6478 1.2592 0.8899 1.9759 1.2795 0.8254 0.5453 0.3465 1.1832 1.3024 0.5491 0.7610 1.3355 1.4258 0.9750 1.0686 0.7816 0.9855 0.5381 1.1093 1.0111 1.4559 0.7165 0.7868 1.7137 1.3685 1.6314 0.9426 1.2947 3.2388 1.3523 1.3716 2.1250 1.1753 1.2030 1.6131 1.0609 2.1773 1.7576 3.6772 2.0225 1.9067 1.6857 0.8577 0.9297 0.8882 0.9237 1.1059 1.9362 1.8887 1.4981 1.2662 1.2769 1.2410 1.2282 3.0639 1.4080 1.3642 1.3082 1.4217 1.6333 1.4818 1.4386 7.0287 1.5728 5.2527 6.1674 2.6927 1.3319 1.3671 1.3545 1.3669 1.3798 1.4092 1.4910 3.0828 3.9030 3.0609 9.7535 8.5809 9.1988 3.5232 5.7285 3.6491 5.1634 5.2061 5.2781 5.4766 5.5002 5.4689 5.8357 5.7064 5.8621 5.9810 5.9674 6.1183 6.1467 6.2156 6.2513 6.2660 6.3412 6.4178 6.3963 6.4173 6.5145 7.6216 7.7591 8.8879</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
