<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209501</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="6.58604"
                        y3="-0.94777"
                        z3="0.20669"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.25131"
                        y3="-3.86646"
                        z3="1.35356"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.1385"
                        y3="0.72392"
                        z3="-0.44992"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.75912"
                        y3="3.5663"
                        z3="-0.08255"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.91488"
                        y3="-2.44241"
                        z3="0.07486"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.30479"
                        y3="-0.93186"
                        z3="-0.56366"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.18182"
                        y3="-1.61565"
                        z3="-0.26768"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.22652"
                        y3="1.31377"
                        z3="-0.01427"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.41218"
                        y3="-1.18723"
                        z3="0.0191"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.94611"
                        y3="2.13985"
                        z3="-0.28361"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.20489"
                        y3="-1.13328"
                        z3="0.74972"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.20253"
                        y3="-3.13068"
                        z3="-0.27257"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0257"
                        y3="-0.23973"
                        z3="-0.20038"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.00455"
                        y3="-2.23636"
                        z3="-1.23981"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.06022"
                        y3="-3.32454"
                        z3="0.92698"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.38179"
                        y3="-2.77272"
                        z3="0.98677"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.15747"
                        y3="-0.06568"
                        z3="-1.44436"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.90516"
                        y3="-2.33215"
                        z3="-0.39323"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.83825"
                        y3="0.97326"
                        z3="-0.58777"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.32788"
                        y3="-0.21639"
                        z3="-0.23644"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.72381"
                        y3="0.01522"
                        z3="-0.06929"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.44616"
                        y3="-2.15901"
                        z3="-0.09219"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.34649"
                        y3="0.8345"
                        z3="-0.34106"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.94924"
                        y3="0.65712"
                        z3="0.20789"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.36999"
                        y3="2.29673"
                        z3="-0.56911"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.33871"
                        y3="2.42531"
                        z3="-0.12774"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.68218"
                        y3="1.54423"
                        z3="0.15202"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.58333"
                        y3="1.61159"
                        z3="1.00815"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.99594"
                        y3="3.26305"
                        z3="0.22248"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.05503"
                        y3="3.32592"
                        z3="-0.41445"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.0996"
                        y3="2.92228"
                        z3="1.01215"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.74377"
                        y3="-1.25461"
                        z3="1.71337"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.23824"
                        y3="-0.61863"
                        z3="0.95601"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.96706"
                        y3="-4.09274"
                        z3="-0.77436"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.82338"
                        y3="-3.36011"
                        z3="0.62161"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.40179"
                        y3="0.02871"
                        z3="-1.08264"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.27993"
                        y3="0.70738"
                        z3="0.32368"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.96865"
                        y3="-2.73528"
                        z3="-1.47916"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.4420"
                        y3="-2.1141"
                        z3="-2.19082"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.44717"
                        y3="-3.46407"
                        z3="1.95841"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.02507"
                        y3="-4.33979"
                        z3="0.4665"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.48402"
                        y3="-1.96232"
                        z3="1.74106"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.58603"
                        y3="0.41936"
                        z3="-2.2675"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.92723"
                        y3="-0.69991"
                        z3="-1.94432"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.03443"
                        y3="-3.22361"
                        z3="-1.05039"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.14368"
                        y3="-1.66367"
                        z3="-0.89005"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.16595"
                        y3="-4.0809"
                        z3="2.30116"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.64304"
                        y3="-3.22591"
                        z3="-0.04331"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.50855"
                        y3="2.57243"
                        z3="-1.1766"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.89557"
                        y3="2.62964"
                        z3="0.18599"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.03667"
                        y3="1.07781"
                        z3="1.08879"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.23815"
                        y3="1.09467"
                        z3="-0.69033"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.44163"
                        y3="1.33488"
                        z3="1.61992"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.62154"
                        y3="4.28563"
                        z3="0.2258"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.01876"
                        y3="3.04845"
                        z3="-0.14799"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.39481"
                        y3="4.13921"
                        z3="0.25226"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.06564"
                        y3="3.70086"
                        z3="-1.45198"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.58322"
                        y3="3.6767"
                        z3="1.63062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <formula concise="C 21 H 27 Cl 1 N 6 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.7160999999997</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/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(14-23-19)13-16(29)12-27-9-7-26(8-10-27)11-15-5-3-4-6-17(15)22/h3-6,14,16,29H,7-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,29,31,25,28,13,14,11,12,17,15,18,22,19,16,24,20,21,23,26,1,9,8,10,6,5,7,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,30.1,31.1/rA:58ClOO1O1NNNNN2NCCCCCCCCC3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s5;s2s15;s6;s7s16;s17;s7;s8s9s20;s7s9;s3s10s20;s1s19;s19;s4s8s10;s8;s24;s25;s10;s28s29;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s22;s25;s27;s27;s27;s28;s29;s30;s30;s30;s31;/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-321.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=000209501.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000209501</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">3 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 22 24 25 25 27 27 27 28 28 29 29 30 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">24 16 47 23 26 11 12 15 13 14 17 18 20 22 21 26 27 21 22 23 26 30 13 32 33 14 34 35 36 37 38 39 16 40 41 18 42 19 43 44 45 46 24 25 21 23 48 28 29 49 50 51 52 31 53 31 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.7266 1.4446 0.9753 1.2179 1.2168 1.5011 1.5008 1.4949 1.499 1.4997 1.501 1.4693 1.4072 1.3873 1.3935 1.4271 1.4831 1.3884 1.3748 1.4376 1.4301 1.4893 1.5411 1.1107 1.1144 1.5423 1.1103 1.1125 1.1134 1.1119 1.1116 1.1117 1.5452 1.1104 1.1153 1.5403 1.1118 1.5088 1.1133 1.1157 1.115 1.1285 1.4026 1.404 1.4248 1.4417 1.086 1.3977 1.3972 1.0896 1.1067 1.1049 1.1049 1.3971 1.0897 1.3992 1.089 1.1054 1.1052 1.1032 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">16 11 11 12 13 13 14 18 18 20 21 21 26 21 23 23 26 5 5 5 13 13 32 5 5 5 14 14 34 6 6 6 11 11 36 6 6 6 12 12 38 5 5 5 16 16 40 2 2 2 15 15 18 6 6 6 19 19 43 7 7 7 16 16 45 17 17 24 7 7 21 8 8 9 7 7 9 3 3 10 1 1 19 19 19 29 4 4 8 8 8 8 50 50 51 24 24 31 25 25 31 10 10 10 55 55 56 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">2 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">47 12 15 15 14 17 17 20 22 22 26 27 27 22 26 30 30 13 32 33 32 33 33 14 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 16 40 41 40 41 41 15 18 42 18 42 42 19 43 44 43 44 44 16 45 46 45 46 46 24 25 25 21 23 23 9 20 20 9 48 48 10 20 20 19 28 28 29 49 49 8 10 10 50 51 52 51 52 52 31 53 53 31 54 54 55 56 57 56 57 57 29 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">111.1298 109.7711 111.6424 110.6009 109.8805 111.1291 110.5586 125.2366 127.7107 106.9807 119.883 120.2169 119.8987 104.9904 126.2818 118.0381 115.6749 109.3539 112.8613 108.5666 109.8652 107.9609 108.1005 108.9909 108.6648 112.7871 109.2262 109.479 107.632 109.6439 113.4179 108.2052 109.2595 108.9717 107.2313 109.0115 108.2915 113.0385 109.0129 109.7021 107.7011 110.1741 113.8529 108.6516 109.5205 108.158 106.266 107.5277 103.8588 108.9207 112.6189 111.8619 111.5985 108.6973 113.1831 109.0763 110.5705 109.5445 105.6927 110.9872 109.846 109.5753 109.8007 109.5477 106.9981 121.6167 120.407 117.9763 105.4219 130.7339 123.8441 128.7318 120.6315 110.6367 111.9496 123.7582 124.2913 119.9799 127.9873 112.0267 120.0825 117.8937 122.0205 120.6671 119.657 119.6758 120.8273 121.848 117.3225 110.1867 110.1427 110.1924 109.0346 108.9917 108.2508 119.0271 120.3546 120.6183 120.3105 119.8107 119.8787 109.867 110.4329 110.3362 109.119 108.7257 108.3171 119.9977 119.8581 120.1442</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="159">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">47 47 47 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 20 20 20 22 22 22 18 18 22 22 18 18 20 20 26 26 27 27 21 21 27 27 21 21 21 26 26 26 22 22 21 21 26 26 30 30 23 23 30 30 23 23 23 26 26 26 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 5 5 5 40 40 40 41 41 41 2 2 2 15 15 15 42 42 42 6 6 43 43 44 44 17 17 25 25 17 17 24 24 7 7 23 23 7 7 21 21 1 1 19 19 19 19 49 49 24 24 53 53 25 25 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="159">16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 26 26 26 26 27 27 27 27 27 27 21 21 22 22 23 23 23 23 26 26 26 26 30 30 30 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 24 24 24 24 25 25 25 25 21 21 21 21 23 23 23 23 28 28 28 28 29 29 29 29 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="159">15 18 42 13 32 33 13 32 33 14 34 35 14 34 35 16 40 41 16 40 41 11 36 37 11 36 37 12 38 39 12 38 39 19 43 44 19 43 44 16 45 46 16 45 46 21 23 21 23 9 48 9 48 9 20 9 20 4 10 4 10 50 51 52 50 51 52 8 20 7 48 3 20 3 20 4 8 4 8 55 56 57 55 56 57 6 36 37 6 36 37 6 36 37 6 38 39 6 38 39 6 38 39 2 18 42 2 18 42 2 18 42 7 45 46 7 45 46 7 45 46 24 25 24 25 24 25 1 28 1 28 29 49 29 49 8 9 8 9 3 10 3 10 31 53 31 53 31 54 31 54 29 58 29 58 28 58 28 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="159">74.9356 -165.5042 -46.4681 59.8538 -62.759 177.4194 -177.1297 60.2574 -59.5641 -60.7858 -179.7223 61.0231 175.5858 56.6493 -62.6053 71.5758 -51.9068 -170.102 -165.8815 70.6359 -47.5594 59.662 -62.7679 178.398 -177.649 59.9211 -58.913 -60.4311 -178.9081 61.8458 176.5436 58.0665 -61.1795 77.8428 -45.418 -162.7684 -159.8603 76.8788 -40.4715 97.0174 -141.3694 -24.0977 -79.4873 42.126 159.3977 -178.4654 1.4948 -1.3561 178.6041 178.492 -1.1678 1.4766 -178.1832 -179.9358 0.083 -0.3767 179.6421 179.9696 -0.5557 0.4091 179.8838 179.3606 59.0307 -60.331 -1.0804 -121.4103 119.228 -179.9525 0.0303 -0.9339 178.7238 -178.518 0.6581 2.3453 -178.4785 179.628 0.159 -1.2174 179.3135 -22.1124 -142.5275 97.7533 158.6597 38.2447 -81.4745 -58.9601 65.9109 -177.2214 65.4237 -169.7052 -52.8375 -176.9056 -52.0346 64.8332 60.6991 178.7229 -63.5678 179.2844 -62.6917 55.0176 -63.0943 54.9296 172.6389 158.3223 44.5118 -82.1322 -75.7085 170.481 43.837 39.6973 -74.1132 159.2428 73.2486 -48.3912 -165.6201 -170.7218 67.6385 -49.5905 -43.9371 -165.5768 77.1943 77.0335 -103.0505 -158.1525 21.7635 -42.0623 137.8536 0.9038 -179.7656 -179.0141 0.3165 179.9748 0.097 -0.1063 -179.984 -179.1781 0.8376 0.8583 -179.1261 -2.0189 178.8865 177.9349 -1.1597 179.0827 -0.9785 -0.2619 179.6769 -0.1526 179.9557 179.7251 -0.1666 -0.0068 179.994 -179.9454 0.0553 0.2105 -179.7902 -179.8979 0.1014</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="159">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">340</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 29890 NPrTT= 151157 LenC2= 23302 LenP2D= 69066.</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= 372 RedAO= T EigKep= 7.45D-04 NBF= 372</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 340</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="168">0.00079 0.00198 0.00331 0.00393 0.00434 0.00495 0.00599 0.00650 0.00677 0.00720 0.00728 0.00866 0.00999 0.01098 0.01205 0.01280 0.01342 0.01463 0.01466 0.01645 0.01691 0.01902 0.01979 0.02057 0.02083 0.02095 0.02104 0.02110 0.02114 0.02119 0.02123 0.02141 0.02516 0.02702 0.04095 0.04202 0.04273 0.04388 0.04471 0.04736 0.04865 0.04996 0.05064 0.05308 0.05454 0.05484 0.05615 0.05922 0.06055 0.06220 0.06417 0.07202 0.07356 0.07400 0.07467 0.07579 0.07611 0.08561 0.08750 0.08866 0.08898 0.08951 0.09360 0.09417 0.09592 0.09758 0.12552 0.12938 0.13152 0.13258 0.14381 0.15116 0.15633 0.15704 0.15997 0.15999 0.16000 0.16000 0.16002 0.16004 0.16008 0.16029 0.16146 0.16372 0.16428 0.17184 0.18848 0.19341 0.20051 0.20535 0.21858 0.22016 0.22370 0.22678 0.23441 0.24350 0.24667 0.24867 0.24962 0.25000 0.25008 0.25013 0.25043 0.25099 0.25332 0.26140 0.27215 0.27763 0.27878 0.28305 0.28750 0.30051 0.30823 0.30977 0.31195 0.31824 0.32010 0.32033 0.32119 0.32144 0.32259 0.32316 0.32366 0.32374 0.32415 0.32426 0.32430 0.32449 0.32494 0.32554 0.32656 0.32765 0.32991 0.33118 0.33128 0.33149 0.33180 0.33278 0.33382 0.33763 0.34254 0.34847 0.34856 0.34940 0.34970 0.35058 0.35284 0.35973 0.36908 0.38232 0.39313 0.40797 0.41105 0.41625 0.41687 0.41848 0.45078 0.45379 0.45715 0.45782 0.45895 0.46650 0.47190 0.48665 0.51962 0.52156 0.86237 0.96451</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12746350D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00131694 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000085 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="330">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="330">3.46019 2.79027 1.87094 2.40822 2.38921 2.81258 2.80699 2.78914 2.80010 2.79689 2.80291 2.78611 2.65836 2.61271 2.62062 2.67027 2.78954 2.62222 2.57273 2.71843 2.69763 2.79865 2.90070 2.11419 2.08374 2.90477 2.09066 2.11378 2.11439 2.08776 2.09011 2.11687 2.92565 2.12287 2.09237 2.89802 2.09569 2.87406 2.11519 2.08961 2.08718 2.08049 2.67478 2.68187 2.65843 2.71869 2.05285 2.66053 2.66969 2.07280 2.07778 2.08379 2.08388 2.67237 2.06727 2.66984 2.06941 2.07799 2.08291 2.08291 2.06968 1.91180 1.92784 1.98219 1.96678 1.94086 1.97375 1.97037 2.21465 2.21239 1.85525 2.09101 2.10112 2.09105 1.80902 2.21853 2.05639 2.00824 1.92661 1.93351 1.90865 1.90820 1.88043 1.90555 1.92396 1.89803 1.94740 1.90974 1.89527 1.88889 1.93475 1.94989 1.90031 1.89295 1.90173 1.88299 1.92296 1.89612 1.95329 1.90612 1.89441 1.89024 1.97517 1.96298 1.89393 1.88794 1.87394 1.86469 1.91534 1.84861 1.92052 1.93823 1.93393 1.90540 1.95512 1.95157 1.87356 1.90030 1.90731 1.87372 1.96506 1.88952 1.91413 1.89904 1.88858 1.90693 2.13942 2.10663 2.03713 1.83405 2.29772 2.15136 2.20418 2.12721 1.95180 1.97450 2.13140 2.17717 2.12494 2.21367 1.94452 2.09188 2.04732 2.14386 2.12584 2.06411 2.09324 2.13667 2.11306 2.03345 1.87834 1.91975 1.91968 1.92623 1.92546 1.89456 2.07728 2.09621 2.10968 2.09002 2.09501 2.09815 1.87298 1.92119 1.92024 1.93079 1.93100 1.88796 2.09217 2.08624 2.10476 1.19604 -2.99366 -0.93640 1.00106 -1.11514 3.06695 -3.05286 1.11411 -0.98698 -1.01738 -3.11101 1.08996 3.02811 0.93448 -1.14774 1.23871 -0.90739 -2.96646 -2.83553 1.30155 -0.75752 0.98615 -1.12733 3.07794 -3.05881 1.11089 -0.96702 -0.99719 -3.08461 1.11231 3.04596 0.95853 -1.12773 1.29269 -0.84601 -2.89669 -2.76768 1.37681 -0.67388 1.53006 -2.65299 -0.57375 -1.56003 0.54010 2.61934 -3.11434 0.01644 -0.01573 3.11505 3.11511 -0.01113 0.01642 -3.10982 3.14124 -0.00234 -0.00359 3.13602 3.13664 -0.00903 -0.00174 3.13578 -3.13965 1.04439 -1.04147 -0.00129 -2.10043 2.09688 3.13859 -0.00119 -0.00952 3.11624 -3.11627 0.01494 0.01827 -3.13370 3.13961 0.00204 0.00490 -3.13267 0.00123 -2.10101 2.10319 3.13662 1.03437 -1.04461 -0.98137 1.16539 -3.07231 1.14981 -2.98661 -0.94112 -3.06445 -0.91769 1.12780 1.01108 3.09242 -1.13333 3.09762 -1.10421 0.95322 -1.12721 0.95413 3.01157 2.98616 0.94821 -1.17259 -1.10992 3.13532 1.01452 0.89666 -1.14129 3.02109 1.17671 -0.91794 -2.98805 -3.02802 1.16052 -0.90960 -0.89061 -2.98526 1.22781 1.32558 -1.81176 -2.79002 0.35582 -0.74839 2.39745 0.03312 -3.12630 -3.11257 0.01120 3.12527 -0.01730 -0.01231 3.12831 -3.12907 0.01080 0.02218 -3.12113 -0.02509 3.12754 3.10402 -0.02654 3.12193 -0.01376 -0.00227 -3.13795 0.00461 -3.13838 -3.13599 0.00420 -0.00602 3.14109 3.12963 -0.00646 0.00487 3.14089 -3.13532 0.00070</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="330">3.46033 2.78991 1.87089 2.40816 2.38907 2.81230 2.80686 2.78907 2.79994 2.79678 2.80273 2.78608 2.65843 2.61261 2.62065 2.67028 2.78951 2.62209 2.57276 2.71836 2.69783 2.79865 2.90083 2.11419 2.08371 2.90486 2.09065 2.11379 2.11435 2.08777 2.09011 2.11686 2.92585 2.12281 2.09234 2.89807 2.09571 2.87416 2.11519 2.08960 2.08719 2.08046 2.67478 2.68189 2.65843 2.71878 2.05285 2.66056 2.66972 2.07280 2.07778 2.08380 2.08387 2.67238 2.06728 2.66987 2.06943 2.07797 2.08290 2.08294 2.06968 1.91207 1.92794 1.98235 1.96718 1.94109 1.97395 1.97086 2.21464 2.21241 1.85524 2.09105 2.10107 2.09105 1.80900 2.21865 2.05645 2.00806 1.92656 1.93365 1.90874 1.90808 1.88036 1.90555 1.92399 1.89814 1.94746 1.90968 1.89517 1.88884 1.93469 1.94999 1.90029 1.89285 1.90173 1.88309 1.92293 1.89610 1.95339 1.90612 1.89432 1.89029 1.97523 1.96297 1.89399 1.88785 1.87397 1.86465 1.91536 1.84869 1.92078 1.93811 1.93377 1.90533 1.95501 1.95169 1.87367 1.90023 1.90736 1.87363 1.96517 1.88937 1.91434 1.89896 1.88850 1.90689 2.13942 2.10662 2.03714 1.83400 2.29775 2.15138 2.20412 2.12722 1.95185 1.97453 2.13149 2.17705 2.12504 2.21365 1.94444 2.09187 2.04733 2.14386 2.12582 2.06416 2.09321 2.13682 2.11304 2.03332 1.87838 1.91980 1.91968 1.92616 1.92545 1.89455 2.07728 2.09620 2.10970 2.09004 2.09502 2.09813 1.87298 1.92120 1.92031 1.93081 1.93093 1.88792 2.09216 2.08628 2.10473 1.19948 -2.99031 -0.93295 1.00119 -1.11493 3.06702 -3.05198 1.11508 -0.98615 -1.01741 -3.11106 1.08986 3.02746 0.93381 -1.14845 1.23842 -0.90759 -2.96663 -2.83521 1.30196 -0.75709 0.98602 -1.12736 3.07775 -3.05790 1.11191 -0.96617 -0.99692 -3.08431 1.11251 3.04534 0.95795 -1.12841 1.29280 -0.84582 -2.89653 -2.76665 1.37792 -0.67279 1.52825 -2.65492 -0.57569 -1.56148 0.53854 2.61777 -3.11385 0.01648 -0.01555 3.11479 3.11481 -0.01161 0.01643 -3.10999 -3.14151 -0.00217 -0.00354 3.13580 3.13637 -0.00946 -0.00162 3.13574 -3.13850 1.04557 -1.04032 -0.00054 -2.09965 2.09765 3.13865 -0.00087 -0.00972 3.11623 -3.11672 0.01511 0.01804 -3.13332 3.13971 0.00230 0.00479 -3.13262 0.00042 -2.10186 2.10234 3.13600 1.03371 -1.04527 -0.98134 1.16543 -3.07221 1.14992 -2.98650 -0.94096 -3.06445 -0.91768 1.12786 1.01077 3.09207 -1.13368 3.09744 -1.10445 0.95299 -1.12755 0.95375 3.01118 2.98673 0.94874 -1.17178 -1.10940 3.13579 1.01528 0.89709 -1.14090 3.02177 1.17680 -0.91769 -2.98767 -3.02792 1.16077 -0.90921 -0.89084 -2.98533 1.22787 1.32574 -1.81144 -2.78984 0.35617 -0.74833 2.39768 0.03323 -3.12621 -3.11262 0.01113 3.12513 -0.01746 -0.01230 3.12830 -3.12915 0.01048 0.02250 -3.12105 -0.02437 3.12759 3.10422 -0.02700 3.12198 -0.01372 -0.00219 -3.13789 0.00465 -3.13837 -3.13593 0.00423 -0.00604 3.14107 3.12962 -0.00646 0.00483 3.14085 -3.13533 0.00069</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000094 0.000014 0.008312 0.001317</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">-2.507269e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 22 24 25 25 27 27 27 28 28 29 29 30 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">24 16 47 23 26 11 12 15 13 14 17 18 20 22 21 26 27 21 22 23 26 30 13 32 33 14 34 35 36 37 38 39 16 40 41 18 42 19 43 44 45 46 24 25 21 23 48 28 29 49 50 51 52 31 53 31 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8311 1.4765 0.9901 1.2744 1.2643 1.4884 1.4854 1.476 1.4818 1.4801 1.4832 1.4743 1.4067 1.3826 1.3868 1.413 1.4762 1.3876 1.3614 1.4385 1.4275 1.481 1.535 1.1188 1.1027 1.5371 1.1063 1.1186 1.1189 1.1048 1.106 1.1202 1.5482 1.1234 1.1072 1.5336 1.109 1.5209 1.1193 1.1058 1.1045 1.1009 1.4154 1.4192 1.4068 1.4387 1.0863 1.4079 1.4127 1.0969 1.0995 1.1027 1.1027 1.4142 1.094 1.4128 1.0951 1.0996 1.1022 1.1022 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">16 11 11 12 13 13 14 18 18 20 21 21 26 21 23 23 26 5 5 5 13 13 32 5 5 5 14 14 34 6 6 6 11 11 36 6 6 6 12 12 38 5 5 5 16 16 40 2 2 2 15 15 18 6 6 6 19 19 43 7 7 7 16 16 45 17 17 24 7 7 21 8 8 9 7 7 9 3 3 10 1 1 19 19 19 29 4 4 8 8 8 8 50 50 51 24 24 31 25 25 31 10 10 10 55 55 56 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">2 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">47 12 15 15 14 17 17 20 22 22 26 27 27 22 26 30 30 13 32 33 32 33 33 14 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 16 40 41 40 41 41 15 18 42 18 42 42 19 43 44 43 44 44 16 45 46 45 46 46 24 25 25 21 23 23 9 20 20 9 48 48 10 20 20 19 28 28 29 49 49 8 10 10 50 51 52 51 52 52 31 53 53 31 54 54 55 56 57 56 57 57 29 58 58</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="158">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">47 47 47 12 12 12 15 15 15 11 11 11 15 15 15 11 11 11 12 12 12 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 20 20 20 22 22 22 18 18 22 22 18 18 20 20 26 26 27 27 21 21 27 27 21 21 21 26 26 26 22 22 21 21 26 26 30 30 23 23 30 30 23 23 23 26 26 26 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 5 5 5 40 40 40 41 41 41 2 2 2 15 15 15 42 42 42 6 6 43 43 44 44 17 17 25 25 17 17 24 24 7 7 23 23 7 7 21 21 1 1 19 19 19 19 49 49 24 24 53 53 25 25 54</array>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 y3="-0.947773"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.251308"
                                 y3="-3.86646"
                                 z3="1.353561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.138497"
                                 y3="0.72392"
                                 z3="-0.449921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.759121"
                                 y3="3.566304"
                                 z3="-0.08255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.914881"
                                 y3="-2.442413"
                                 z3="0.074861">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="3.304795"
                                 y3="-0.931864"
                                 z3="-0.563664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.181819"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.226515"
                                 y3="1.313767"
                                 z3="-0.014267">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.412184"
                                 y3="-1.187227"
                                 z3="0.019104">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.946113"
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                                 z3="-0.283606">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.204886"
                                 y3="-1.13328"
                                 z3="0.749717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.202528"
                                 y3="-3.130679"
                                 z3="-0.272572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.025705"
                                 y3="-0.239728"
                                 z3="-0.200383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.004548"
                                 y3="-2.236355"
                                 z3="-1.239811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.060224"
                                 y3="-3.324542"
                                 z3="0.926981">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.381793"
                                 y3="-2.772722"
                                 z3="0.986768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.157468"
                                 y3="-0.065679"
                                 z3="-1.444355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.905164"
                                 y3="-2.332145"
                                 z3="-0.393226">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.838247"
                                 y3="0.973255"
                                 z3="-0.587767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.327883"
                                 y3="-0.216393"
                                 z3="-0.236441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.723811"
                                 y3="0.015215"
                                 z3="-0.069288">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.446155"
                                 y3="-2.15901"
                                 z3="-0.092189">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.346492"
                                 y3="0.834495"
                                 z3="-0.341059">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.949242"
                                 y3="0.657116"
                                 z3="0.207886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.369989"
                                 y3="2.296735"
                                 z3="-0.569113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.338705"
                                 y3="2.425309"
                                 z3="-0.127742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.682176"
                                 y3="1.544229"
                                 z3="0.152021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.583326"
                                 y3="1.611593"
                                 z3="1.00815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.995943"
                                 y3="3.263048"
                                 z3="0.222483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.055025"
                                 y3="3.325918"
                                 z3="-0.414454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.0996"
                                 y3="2.922282"
                                 z3="1.01215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.743767"
                                 y3="-1.254608"
                                 z3="1.713368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.238241"
                                 y3="-0.618626"
                                 z3="0.956006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.967062"
                                 y3="-4.092735"
                                 z3="-0.774359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.823376"
                                 y3="-3.360112"
                                 z3="0.621613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.401786"
                                 y3="0.028712"
                                 z3="-1.082636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.279932"
                                 y3="0.707375"
                                 z3="0.323677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.968647"
                                 y3="-2.735284"
                                 z3="-1.479156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.441995"
                                 y3="-2.114096"
                                 z3="-2.190817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.447174"
                                 y3="-3.46407"
                                 z3="1.958411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.025072"
                                 y3="-4.339785"
                                 z3="0.466498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.484023"
                                 y3="-1.962323"
                                 z3="1.741061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.586028"
                                 y3="0.419364"
                                 z3="-2.267505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.927226"
                                 y3="-0.699908"
                                 z3="-1.944324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.034426"
                                 y3="-3.223607"
                                 z3="-1.050392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.143681"
                                 y3="-1.663666"
                                 z3="-0.890049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.165946"
                                 y3="-4.080898"
                                 z3="2.301157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.643038"
                                 y3="-3.225908"
                                 z3="-0.043314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.508553"
                                 y3="2.572431"
                                 z3="-1.176601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.895565"
                                 y3="2.629636"
                                 z3="0.18599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.036665"
                                 y3="1.077806"
                                 z3="1.08879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.238154"
                                 y3="1.094668"
                                 z3="-0.690328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.441625"
                                 y3="1.334882"
                                 z3="1.619915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.621542"
                                 y3="4.285632"
                                 z3="0.225803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.01876"
                                 y3="3.048447"
                                 z3="-0.147989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.394811"
                                 y3="4.139206"
                                 z3="0.252255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.065644"
                                 y3="3.700857"
                                 z3="-1.451983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.583222"
                                 y3="3.676696"
                                 z3="1.630615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 Cl 1 N 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.7160999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(14-23-19)13-16(29)12-27-9-7-26(8-10-27)11-15-5-3-4-6-17(15)22/h3-6,14,16,29H,7-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,29,31,25,28,13,14,11,12,17,15,18,22,19,16,24,20,21,23,26,1,9,8,10,6,5,7,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,30.1,31.1/rA:58ClOO1O1NNNNN2NCCCCCCCCC3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s5;s2s15;s6;s7s16;s17;s7;s8s9s20;s7s9;s3s10s20;s1s19;s19;s4s8s10;s8;s24;s25;s10;s28s29;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s22;s25;s27;s27;s27;s28;s29;s30;s30;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2245043 0.0631094 0.0512178</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-14.06159 -14.05463 -14.00502 -13.99614 -13.98917 -10.03907 -10.02039 -9.98151 -9.97074 -9.96802 -9.95488 -9.94943 -9.94577 -9.93089 -9.92806 -9.92796 -9.92314 -9.91823 -9.91820 -9.91537 -9.91122 -9.91119 -9.90962 -9.90806 -9.90796 -9.90602 -9.18193 -7.00713 -6.99401 -6.99316 -1.00292 -0.98676 -0.96057 -0.95132 -0.89194 -0.85758 -0.85424 -0.83048 -0.82452 -0.81348 -0.76757 -0.72592 -0.71115 -0.69948 -0.68377 -0.66827 -0.66480 -0.65630 -0.64635 -0.62281 -0.59649 -0.58758 -0.58019 -0.57255 -0.55432 -0.55004 -0.54446 -0.52630 -0.51957 -0.49199 -0.48736 -0.48104 -0.46476 -0.45762 -0.45159 -0.44521 -0.43468 -0.43346 -0.42020 -0.41644 -0.41091 -0.40921 -0.40837 -0.40477 -0.40145 -0.39823 -0.38845 -0.38703 -0.38547 -0.38047 -0.37612 -0.36876 -0.36725 -0.35550 -0.35406 -0.35174 -0.34996 -0.34904 -0.34711 -0.34434 -0.34059 -0.33609 -0.32270 -0.31568 -0.30722 -0.30410 -0.29867 -0.29278 -0.28846 -0.28289 -0.27979 -0.26393 -0.24979 -0.24713 -0.23710 -0.23461 -0.23246 -0.23118 -0.21852 -0.21332 -0.19378 -0.17475 -0.16653</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.06876 -0.04172 -0.03940 -0.02010 -0.00785 0.02558 0.02818 0.05920 0.06325 0.07585 0.07841 0.08188 0.08725 0.09177 0.09344 0.09812 0.10132 0.10202 0.11114 0.11441 0.11602 0.11770 0.12040 0.12559 0.12889 0.13228 0.13486 0.13575 0.13876 0.14409 0.14664 0.14864 0.15291 0.15495 0.15804 0.16303 0.16766 0.16838 0.17252 0.17473 0.17752 0.18148 0.18408 0.18903 0.19271 0.19776 0.20101 0.20377 0.20607 0.20972 0.20992 0.21732 0.22065 0.23338 0.23534 0.23768 0.24033 0.24562 0.24804 0.25089 0.25763 0.26118 0.26202 0.26552 0.27466 0.28056 0.28155 0.28736 0.28835 0.29472 0.30396 0.30820 0.31096 0.31810 0.32313 0.32742 0.32901 0.33425 0.33675 0.34111 0.34304 0.34530 0.35031 0.35567 0.36205 0.36475 0.36574 0.36840 0.37045 0.37589 0.37897 0.38453 0.38914 0.39120 0.39446 0.39832 0.40127 0.40622 0.41259 0.41397 0.41471 0.42090 0.43258 0.43995 0.44415 0.44872 0.45997 0.46219 0.47049 0.47465 0.47944 0.48555 0.49857 0.50637 0.51278 0.52826 0.53049 0.53328 0.54173 0.54537 0.55011 0.55891 0.56821 0.59484 0.59574 0.60081 0.61012 0.61814 0.62750 0.62795 0.63426 0.64161 0.65946 0.66340 0.67207 0.68723 0.70050 0.70709 0.71563 0.73190 0.73852 0.74719 0.75499 0.76240 0.76633 0.78965 0.79269 0.80199 0.80353 0.81216 0.82812 0.83737 0.84217 0.84776 0.85951 0.86841 0.87633 0.88096 0.88744 0.89125 0.89437 0.90361 0.91208 0.92544 0.92735 0.93571 0.94124 0.94715 0.95658 0.96885 0.97387 0.97914 0.99955 1.00140 1.01927 1.03086 1.03260 1.04806 1.05309 1.05709 1.06631 1.06817 1.08795 1.09984 1.11215 1.12332 1.12901 1.13791 1.14292 1.15025 1.16054 1.16823 1.17007 1.17993 1.19301 1.19966 1.20371 1.23389 1.23522 1.24828 1.26671 1.27632 1.29554 1.30229 1.33151 1.33528 1.40308 1.40944 1.41879 1.44747 1.47420 1.49347 1.53504 1.54521 1.58451 1.62337 1.67341 1.73123 1.78987 5.88981 5.91459 5.94878 8.91121 22.31504 22.32480 22.40303 22.47022 22.49151 22.52436 22.54026 22.55140 22.55756 22.57390 22.58510 22.59576 22.60533 22.62561 22.64358 22.65522 22.67096 22.69057 22.69300 22.70397 22.79715 31.47193 31.49583 31.50362 31.53799 31.54846 31.56388 41.50849 41.55006 41.58786 217.83359</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 z3="0.79461">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.170627"
                                 y3="-3.066359"
                                 z3="-0.311255">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
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                                 y3="-0.188249"
                                 z3="-0.149585">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.00048"
                                 y3="-2.199385"
                                 z3="-1.271716">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.043501"
                                 y3="-3.165569"
                                 z3="0.930347">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.386469"
                                 y3="-2.580717"
                                 z3="1.03044">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.2907"
                                 y3="-0.100532"
                                 z3="-1.441174">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.968718"
                                 y3="-2.307775"
                                 z3="-0.361796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.071288"
                                 y3="0.89941"
                                 z3="-0.602189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.475343"
                                 y3="-0.219307"
                                 z3="-0.256798">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.871093"
                                 y3="-0.06179"
                                 z3="-0.178691">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.517431"
                                 y3="-2.193057"
                                 z3="-0.235213">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.555523"
                                 y3="0.886884"
                                 z3="-0.263279">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.172403"
                                 y3="0.522993"
                                 z3="0.203607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.713629"
                                 y3="2.272754"
                                 z3="-0.592748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.659911"
                                 y3="2.351204"
                                 z3="-0.150851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.933925"
                                 y3="1.317348"
                                 z3="-0.053059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.887511"
                                 y3="1.440967"
                                 z3="0.996142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.410172"
                                 y3="3.218088"
                                 z3="0.192746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.435072"
                                 y3="3.383995"
                                 z3="-0.227024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.498096"
                                 y3="2.80044"
                                 z3="0.991524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.914674"
                                 y3="-1.252354"
                                 z3="1.732069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.425103"
                                 y3="-0.486812"
                                 z3="1.044127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.856199"
                                 y3="-3.991795"
                                 z3="-0.829584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.814798"
                                 y3="-3.353313"
                                 z3="0.557015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.538525"
                                 y3="0.136314"
                                 z3="-1.004868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.510647"
                                 y3="0.717668"
                                 z3="0.39115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.923135"
                                 y3="-2.743207"
                                 z3="-1.547915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.402033"
                                 y3="-2.02639"
                                 z3="-2.202729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.424383"
                                 y3="-3.340068"
                                 z3="1.972674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.038685"
                                 y3="-4.159008"
                                 z3="0.448377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.386837"
                                 y3="-1.639138"
                                 z3="1.616346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.738468"
                                 y3="0.452177"
                                 z3="-2.242679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.997692"
                                 y3="-0.787883"
                                 z3="-1.941621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.116261"
                                 y3="-3.271286"
                                 z3="-0.881191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.244086"
                                 y3="-1.699163"
                                 z3="-0.924451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.039325"
                                 y3="-3.682187"
                                 z3="2.611185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.652314"
                                 y3="-3.270912"
                                 z3="-0.223843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.871884"
                                 y3="2.594597"
                                 z3="-1.218067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.174189"
                                 y3="2.389909"
                                 z3="-0.024517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.310259"
                                 y3="0.815537"
                                 z3="0.853856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.398419"
                                 y3="0.844165"
                                 z3="-0.934187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.734358"
                                 y3="1.10162"
                                 z3="1.599815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.107557"
                                 y3="4.270457"
                                 z3="0.180395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.379055"
                                 y3="3.08096"
                                 z3="-0.273642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.630133"
                                 y3="3.973046"
                                 z3="0.68395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.700631"
                                 y3="4.00258"
                                 z3="-1.0998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.048212"
                                 y3="3.521677"
                                 z3="1.605291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 Cl 1 N 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.7160999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(14-23-19)13-16(29)12-27-9-7-26(8-10-27)11-15-5-3-4-6-17(15)22/h3-6,14,16,29H,7-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,29,31,25,28,13,14,11,12,17,15,18,22,19,16,24,20,21,23,26,1,9,8,10,6,5,7,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,30.1,31.1/rA:58ClOO1O1NNNNN2NCCCCCCCCC3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s5;s2s15;s6;s7s16;s17;s7;s8s9s20;s7s9;s3s10s20;s1s19;s19;s4s8s10;s8;s24;s25;s10;s28s29;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s22;s25;s27;s27;s27;s28;s29;s30;s30;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2334735 0.0578952 0.0482597</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= 344 344 344 344 344 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 29890 NPrTT= 151157 LenC2= 22880 LenP2D= 67732.</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= 372 RedAO= T EigKep= 8.16D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 340 340 340 340 340 MxSgAt= 58 MxSgA2= 58.</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">-1828.24948528852</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.97067266983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.278812618688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.62857589452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.657903224687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.70453751093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075961616412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.79929073734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094753226409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81288446665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013593729310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81604480477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003160338123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81626181074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217005965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81629688290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035072162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81626801369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028869209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81627345271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005439021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81626938166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004071047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81627590845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006526789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81627609589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81627610715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81627610751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81627610766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81627610758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1828.81627611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.821600431545e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.076899959492e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.876583282530e+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=      438282 IEndB=      438282 NGot=   402653184 MDV=   402370299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402370299 LenY=   402231474</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">4.51575609e-01 -6.80406444e-01 4.41001849e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">17 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017581881 -0.042557205 0.000373090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019197412 -0.014184613 -0.001289923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.076476085 -0.011096092 -0.008033143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020648672 0.063257058 0.001513508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011089409 -0.009447451 0.014453452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006533843 -0.001667695 -0.018019242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004370040 0.000205817 -0.000071092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000981393 -0.006076238 0.000036906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000809811 -0.003038990 0.000714951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006194002 0.002514784 0.001845970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008971584 0.005855591 -0.008382920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004582755 0.003046177 -0.010440436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004981028 0.000152629 0.010198845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007597122 -0.002834529 0.011292395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000706476 0.007162036 -0.016880801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004782838 -0.002365534 -0.003990104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003384117 -0.006921930 0.002422288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016662924 0.008285656 -0.010116768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004798823 -0.001472623 -0.011101303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014965960 0.001164351 0.000901438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018725608 -0.004497616 -0.001949628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003672309 0.016484905 -0.001252791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064633413 0.010051232 0.006167192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008547389 0.025522315 0.001421795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002564440 0.001817817 -0.001896756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013807510 -0.054386965 -0.000607230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001834237 0.001424674 0.000389780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005191654 -0.000582928 0.004796305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004050138 0.011983598 0.001069611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565189 0.000747960 0.002996602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003274507 0.007720240 0.005106729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003142609 -0.003552296 0.001722162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006485973 -0.002696965 -0.002148357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000999238 0.001996739 0.000866066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816707 0.001844152 0.002528725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000438996 -0.002091703 -0.002117675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000899928 -0.003736337 -0.001334002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001997517 0.002079578 0.001224890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003306485 0.001843757 -0.001497866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003136094 0.001676874 0.005354549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001522769 0.006158070 0.000046707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002331286 0.003063738 -0.005300868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003788339 0.001558117 0.000761523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004837540 0.000249478 0.005111375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322135 0.003740720 0.007075987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011562213 -0.009103754 0.008848751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000958420 -0.003060823 0.012038855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001938527 0.000145618 -0.000380907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003143405 -0.000152339 -0.003579624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005744236 -0.003887426 -0.000716608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001367837 -0.000502160 -0.000855044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001430553 -0.000527091 0.000437610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002640484 -0.001415660 0.001306793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001421976 0.004280947 0.000178019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004540361 -0.003629589 -0.001354779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002394214 -0.003751674 -0.001775841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000433633 0.000329412 -0.000667124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002267900 0.002874191 0.002557968</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076476085</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012275016</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">-1828.83813819411</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83816228327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024089167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83816210059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000182685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83816239345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000292865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83816242971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83816243958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83816244046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83816244053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83816244058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1828.83816244</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">1.821072177723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.068264305008e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.833552664589e+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=      438282 IEndB=      438282 NGot=   402653184 MDV=   402370299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402370299 LenY=   402231474</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="372">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                     <array dataType="xsd:string" dictRef="x:label" size="372">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">Cl O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.066425 -0.457272 -0.293446 -0.270631 -0.106247 -0.068984 -0.141021 -0.147664 -0.098003 -0.223979 -0.383121 -0.365713 -0.379894 -0.365115 -0.366408 -0.098699 -0.498866 -0.408134 0.590339 0.132684 0.069542 -0.189098 0.189273 -0.304302 -0.402026 0.209265 -0.611135 -0.232057 -0.242987 -0.602440 -0.227598 0.195381 0.238857 0.201619 0.194793 0.208820 0.220865 0.208180 0.182557 0.184346 0.223923 0.238280 0.199321 0.224406 0.225795 0.295926 0.346408 0.277731 0.243575 0.269221 0.248194 0.248386 0.253279 0.231202 0.263477 0.250368 0.251316 0.233938</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.73333625e-01 -6.26998602e-01 3.13729810e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.7160999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(14-23-19)13-16(29)12-27-9-7-26(8-10-27)11-15-5-3-4-6-17(15)22/h3-6,14,16,29H,7-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,29,31,25,28,13,14,11,12,17,15,18,22,19,16,24,20,21,23,26,1,9,8,10,6,5,7,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,30.1,31.1/rA:58ClOO1O1NNNNN2NCCCCCCCCC3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s5;s2s15;s6;s7s16;s17;s7;s8s9s20;s7s9;s3s10s20;s1s19;s19;s4s8s10;s8;s24;s25;s10;s28s29;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s22;s25;s27;s27;s27;s28;s29;s30;s30;s30;s31;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209501</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H27ClN6O3)]</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="6.73631"
                        y3="-1.21898"
                        z3="0.22045"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.2863"
                        y3="-3.56821"
                        z3="1.65922"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.28313"
                        y3="0.8223"
                        z3="-0.29315"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.14914"
                        y3="3.51638"
                        z3="-0.11188"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.95794"
                        y3="-2.32967"
                        z3="0.12815"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.37923"
                        y3="-0.92856"
                        z3="-0.61438"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.26604"
                        y3="-1.60952"
                        z3="-0.30617"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.46513"
                        y3="1.19026"
                        z3="-0.12756"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.52823"
                        y3="-1.28385"
                        z3="-0.1637"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.24864"
                        y3="2.14654"
                        z3="-0.21618"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.33717"
                        y3="-1.05405"
                        z3="0.79461"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.17063"
                        y3="-3.06636"
                        z3="-0.31126"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18278"
                        y3="-0.18825"
                        z3="-0.14959"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.00048"
                        y3="-2.19938"
                        z3="-1.27172"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.0435"
                        y3="-3.16557"
                        z3="0.93035"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.38647"
                        y3="-2.58072"
                        z3="1.03044"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2907"
                        y3="-0.10053"
                        z3="-1.44117"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.96872"
                        y3="-2.30778"
                        z3="-0.3618"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.07129"
                        y3="0.89941"
                        z3="-0.60219"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.47534"
                        y3="-0.21931"
                        z3="-0.2568"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.87109"
                        y3="-0.06179"
                        z3="-0.17869"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.51743"
                        y3="-2.19306"
                        z3="-0.23521"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.55552"
                        y3="0.88688"
                        z3="-0.26328"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.1724"
                        y3="0.52299"
                        z3="0.20361"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.71363"
                        y3="2.27275"
                        z3="-0.59275"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.65991"
                        y3="2.3512"
                        z3="-0.15085"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.93393"
                        y3="1.31735"
                        z3="-0.05306"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.88751"
                        y3="1.44097"
                        z3="0.99614"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.41017"
                        y3="3.21809"
                        z3="0.19275"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.43507"
                        y3="3.3840"
                        z3="-0.22702"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.4981"
                        y3="2.80044"
                        z3="0.99152"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.91467"
                        y3="-1.25235"
                        z3="1.73207"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.4251"
                        y3="-0.48681"
                        z3="1.04413"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.8562"
                        y3="-3.9918"
                        z3="-0.82958"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.8148"
                        y3="-3.35331"
                        z3="0.55702"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.53853"
                        y3="0.13631"
                        z3="-1.00487"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.51065"
                        y3="0.71767"
                        z3="0.39115"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.92314"
                        y3="-2.74321"
                        z3="-1.54792"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.40203"
                        y3="-2.02639"
                        z3="-2.20273"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.42438"
                        y3="-3.34007"
                        z3="1.97267"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.03869"
                        y3="-4.15901"
                        z3="0.44838"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.38684"
                        y3="-1.63914"
                        z3="1.61635"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.73847"
                        y3="0.45218"
                        z3="-2.24268"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.99769"
                        y3="-0.78788"
                        z3="-1.94162"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.11626"
                        y3="-3.27129"
                        z3="-0.88119"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.24409"
                        y3="-1.69916"
                        z3="-0.92445"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.03932"
                        y3="-3.68219"
                        z3="2.61119"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.65231"
                        y3="-3.27091"
                        z3="-0.22384"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.87188"
                        y3="2.5946"
                        z3="-1.21807"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.17419"
                        y3="2.38991"
                        z3="-0.02452"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.31026"
                        y3="0.81554"
                        z3="0.85386"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.39842"
                        y3="0.84417"
                        z3="-0.93419"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.73436"
                        y3="1.10162"
                        z3="1.59982"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.10756"
                        y3="4.27046"
                        z3="0.1804"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.37906"
                        y3="3.08096"
                        z3="-0.27364"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.63013"
                        y3="3.97305"
                        z3="0.68395"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.70063"
                        y3="4.00258"
                        z3="-1.0998"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.04821"
                        y3="3.52168"
                        z3="1.60529"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <formula concise="C 21 H 27 Cl 1 N 6 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.7160999999997</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/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(14-23-19)13-16(29)12-27-9-7-26(8-10-27)11-15-5-3-4-6-17(15)22/h3-6,14,16,29H,7-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,29,31,25,28,13,14,11,12,17,15,18,22,19,16,24,20,21,23,26,1,9,8,10,6,5,7,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,30.1,31.1/rA:58ClOO1O1NNNNN2NCCCCCCCCC3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s5;s2s15;s6;s7s16;s17;s7;s8s9s20;s7s9;s3s10s20;s1s19;s19;s4s8s10;s8;s24;s25;s10;s28s29;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s22;s25;s27;s27;s27;s28;s29;s30;s30;s30;s31;/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-1428.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=000209501-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000209501</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">3 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000268 0.000055 0.077864 0.022648</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.214577e-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">3199.1800368953</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">864</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">118</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C21H27ClN6O3</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="6.526369"
                                 y3="-1.026818"
                                 z3="0.116209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.458763"
                                 y3="-3.56143"
                                 z3="1.4725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.518816"
                                 y3="0.948851"
                                 z3="-0.22118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.413074"
                                 y3="3.582598"
                                 z3="0.146266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.760171"
                                 y3="-2.196579"
                                 z3="-0.003594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.160226"
                                 y3="-0.7259"
                                 z3="-0.677384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.474624"
                                 y3="-1.500573"
                                 z3="-0.365986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.703314"
                                 y3="1.258057"
                                 z3="-0.006019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.739188"
                                 y3="-1.210069"
                                 z3="-0.189246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.498298"
                                 y3="2.243403"
                                 z3="-0.052236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.130094"
                                 y3="-0.958628"
                                 z3="0.735214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.977708"
                                 y3="-2.891754"
                                 z3="-0.494246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.959072"
                                 y3="-0.028436"
                                 z3="-0.161284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.790795"
                                 y3="-1.9596"
                                 z3="-1.406805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.1390"
                                 y3="-3.08926"
                                 z3="0.753401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.574605"
                                 y3="-2.527933"
                                 z3="0.897743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.056336"
                                 y3="0.160355"
                                 z3="-1.459385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.170069"
                                 y3="-2.179277"
                                 z3="-0.471816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.831913"
                                 y3="1.117479"
                                 z3="-0.567482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.698991"
                                 y3="-0.11828"
                                 z3="-0.232383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.095793"
                                 y3="0.018204"
                                 z3="-0.135703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.7189"
                                 y3="-2.101693"
                                 z3="-0.321604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.79159"
                                 y3="0.996864"
                                 z3="-0.179014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.943036"
                                 y3="0.706452"
                                 z3="0.207059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.459098"
                                 y3="2.483608"
                                 z3="-0.473757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.911234"
                                 y3="2.427529"
                                 z3="0.0346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.172841"
                                 y3="1.363537"
                                 z3="0.085732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.653708"
                                 y3="1.583771"
                                 z3="1.048144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.150851"
                                 y3="3.388442"
                                 z3="0.362056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.698626"
                                 y3="3.488604"
                                 z3="0.005312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.24919"
                                 y3="2.936525"
                                 z3="1.12722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.716645"
                                 y3="-1.205753"
                                 z3="1.6553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.213644"
                                 y3="-0.417816"
                                 z3="1.024203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.669779"
                                 y3="-3.788235"
                                 z3="-1.064739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.631393"
                                 y3="-3.222472"
                                 z3="0.351043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.304982"
                                 y3="0.339047"
                                 z3="-0.991365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.280821"
                                 y3="0.847383"
                                 z3="0.430321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.717379"
                                 y3="-2.475331"
                                 z3="-1.721102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.183635"
                                 y3="-1.738366"
                                 z3="-2.321826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.25145"
                                 y3="-3.321134"
                                 z3="1.780898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.213684"
                                 y3="-4.053108"
                                 z3="0.213595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.581126"
                                 y3="-1.622993"
                                 z3="1.538756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.492121"
                                 y3="0.753421"
                                 z3="-2.222792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.767223"
                                 y3="-0.48777"
                                 z3="-2.004646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.310713"
                                 y3="-3.111776"
                                 z3="-1.046759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.456399"
                                 y3="-1.529917"
                                 z3="-1.001994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.203545"
                                 y3="-3.729058"
                                 z3="2.4143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.841712"
                                 y3="-3.179795"
                                 z3="-0.373643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.609255"
                                 y3="2.832401"
                                 z3="-1.073133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.42479"
                                 y3="2.429652"
                                 z3="0.1798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.536899"
                                 y3="0.804291"
                                 z3="0.963594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.638514"
                                 y3="0.938356"
                                 z3="-0.818929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.508688"
                                 y3="1.218854"
                                 z3="1.624835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.83648"
                                 y3="4.436119"
                                 z3="0.414516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.639679"
                                 y3="3.201078"
                                 z3="-0.066346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.893518"
                                 y3="4.020058"
                                 z3="0.95108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.97745"
                                 y3="4.154975"
                                 z3="-0.827222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.795756"
                                 y3="3.626216"
                                 z3="1.779226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 Cl 1 N 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.7160999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(14-23-19)13-16(29)12-27-9-7-26(8-10-27)11-15-5-3-4-6-17(15)22/h3-6,14,16,29H,7-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,29,31,25,28,13,14,11,12,17,15,18,22,19,16,24,20,21,23,26,1,9,8,10,6,5,7,2,3,4/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,30.1,31.1/rA:58ClOO1O1NNNNN2NCCCCCCCCC3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s5;s6s11;s6s12;s5;s2s15;s6;s7s16;s17;s7;s8s9s20;s7s9;s3s10s20;s1s19;s19;s4s8s10;s8;s24;s25;s10;s28s29;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s2;s22;s25;s27;s27;s27;s28;s29;s30;s30;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2334735 0.0578951 0.0482597</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= 29890 NPrTT= 151157 LenC2= 22880 LenP2D= 67732.</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= 372 RedAO= T EigKep= 8.16D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 338 338 338 339 339 MxSgAt= 58 MxSgA2= 58.</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">-1828.27480248505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.87288867671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.401913808340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.62868460569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.755795928987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.72352247034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094837864644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.81304852419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089526053856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83343765958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020389135383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83757334726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004135687679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83784736401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000274016755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83790694612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059582114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83817826227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271316148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83818010907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001846794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83817311002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006999052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83818726578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014155768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83818786621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000600430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83818788588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83818788653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83818788660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1828.83818788661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1828.83818789</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.821072193616e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.068264317559e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.833552757196e+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=      438898 IEndB=      438898 NGot=   402653184 MDV=   402369683</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402369683 LenY=   402230858</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 402652228 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= 630000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.00D-14 1.00D-09 XBig12= 5.74D+02 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.00D-14 1.00D-09 XBig12= 3.71D+02 4.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.00D-14 1.00D-09 XBig12= 9.11D-01 9.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.00D-14 1.00D-09 XBig12= 6.28D-04 2.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 3.00D-14 1.00D-09 XBig12= 1.04D-07 2.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 3.00D-14 1.00D-09 XBig12= 1.25D-11 2.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.00D-14 1.00D-09 XBig12= 3.19D-15 3.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 830 with 177 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 287.56 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">342.817 -1.433 334.866 15.126 13.621 184.988</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">580.136 -18.966 625.546 39.331 36.169 326.573</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">PT15790.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T07:02:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-100.69828 -18.77657 -18.74990 -18.74439 -14.07936 -14.06720 -14.06118 -14.00872 -13.99554 -13.98765 -10.04116 -10.02396 -9.98367 -9.97387 -9.96827 -9.96579 -9.95442 -9.94874 -9.93220 -9.93094 -9.92766 -9.92755 -9.92526 -9.92046 -9.91985 -9.91852 -9.91774 -9.91645 -9.91504 -9.91265 -9.91033 -9.17729 -7.00292 -6.98952 -6.98892 -0.98651 -0.96372 -0.95364 -0.94328 -0.89478 -0.86081 -0.85995 -0.83163 -0.82749 -0.80503 -0.75713 -0.73364 -0.71533 -0.70307 -0.68865 -0.67118 -0.67063 -0.66123 -0.65119 -0.62681 -0.60245 -0.59073 -0.58266 -0.57775 -0.55470 -0.55115 -0.54531 -0.52947 -0.52523 -0.49175 -0.48599 -0.47851 -0.46520 -0.46056 -0.45386 -0.44872 -0.43716 -0.43294 -0.42230 -0.41766 -0.41414 -0.41024 -0.40721 -0.40674 -0.40253 -0.40218 -0.39219 -0.38929 -0.38333 -0.37909 -0.37336 -0.37056 -0.36824 -0.36092 -0.35452 -0.35318 -0.34778 -0.34563 -0.34486 -0.34413 -0.34249 -0.33767 -0.32449 -0.31732 -0.30949 -0.30524 -0.30234 -0.29441 -0.28976 -0.28671 -0.28117 -0.26351 -0.24930 -0.24635 -0.23788 -0.23718 -0.23420 -0.23404 -0.21927 -0.21632 -0.19811 -0.17199 -0.16270</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.07394 -0.04924 -0.04673 -0.02880 -0.01220 -0.01172 0.02374 0.05710 0.06592 0.07314 0.07489 0.07773 0.08452 0.09134 0.09239 0.09594 0.09687 0.10092 0.10899 0.11045 0.11431 0.11755 0.12088 0.12537 0.12650 0.13065 0.13291 0.13556 0.13747 0.14134 0.14206 0.14859 0.15141 0.15222 0.15698 0.15952 0.16647 0.16947 0.17244 0.17307 0.17611 0.17752 0.17872 0.18471 0.19200 0.19632 0.19793 0.20129 0.20560 0.20780 0.21029 0.21647 0.21966 0.22666 0.23059 0.23844 0.23895 0.24295 0.24796 0.24861 0.25111 0.25717 0.26003 0.26283 0.27143 0.27757 0.27928 0.28269 0.28753 0.29418 0.29889 0.30652 0.30930 0.31549 0.31778 0.32431 0.32736 0.33221 0.33548 0.33667 0.34242 0.34495 0.34799 0.35041 0.35804 0.36044 0.36357 0.36528 0.36981 0.37244 0.37570 0.37980 0.38502 0.39023 0.39111 0.39468 0.39824 0.40205 0.40729 0.41321 0.41487 0.41898 0.42708 0.43346 0.43912 0.45016 0.45274 0.45974 0.46240 0.47193 0.47828 0.47981 0.48242 0.49503 0.50297 0.51540 0.52339 0.53257 0.53449 0.54258 0.54633 0.55587 0.56537 0.58090 0.59053 0.59258 0.59901 0.60473 0.61743 0.62258 0.62840 0.63180 0.65451 0.66257 0.67644 0.67981 0.68744 0.69293 0.71177 0.72932 0.73521 0.74578 0.75339 0.75587 0.76366 0.77982 0.78542 0.79165 0.80338 0.81028 0.82845 0.83250 0.83646 0.83654 0.85252 0.86143 0.86570 0.87120 0.88376 0.88664 0.89187 0.89939 0.90412 0.91936 0.92419 0.93641 0.93731 0.94579 0.95206 0.96604 0.97158 0.97214 0.99434 0.99909 1.01657 1.02204 1.03334 1.04459 1.05328 1.06455 1.06772 1.07769 1.08525 1.10488 1.11592 1.11966 1.12517 1.13575 1.14188 1.14960 1.15605 1.16180 1.16296 1.17982 1.18883 1.19809 1.20250 1.22541 1.24252 1.24724 1.26113 1.26898 1.27491 1.28744 1.30297 1.33626 1.39235 1.40253 1.41925 1.44560 1.46244 1.48909 1.53960 1.54667 1.56677 1.61265 1.67856 1.71581 1.77253 5.89010 5.91880 5.94584 8.85914 22.30599 22.31749 22.39403 22.46928 22.48742 22.51620 22.53380 22.55496 22.56177 22.56346 22.58145 22.58866 22.60133 22.62675 22.63946 22.64883 22.65591 22.67728 22.69104 22.70776 22.77324 31.46712 31.49309 31.49914 31.53688 31.54622 31.56030 41.50146 41.55067 41.57749 217.76623</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">Cl O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.066406 -0.457295 -0.293463 -0.270625 -0.106166 -0.068851 -0.141005 -0.147654 -0.098009 -0.223967 -0.383501 -0.365532 -0.379638 -0.365456 -0.366512 -0.098673 -0.498955 -0.408019 0.590261 0.132730 0.069542 -0.189121 0.189273 -0.304290 -0.401983 0.209236 -0.611129 -0.232054 -0.243000 -0.602531 -0.227595 0.195478 0.238893 0.201600 0.194779 0.208776 0.220834 0.208225 0.182640 0.184362 0.223964 0.238277 0.199358 0.224403 0.225792 0.295867 0.346409 0.277727 0.243568 0.269217 0.248188 0.248381 0.253277 0.231209 0.263501 0.250385 0.251338 0.233940</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.066406 -0.110887 -0.293463 -0.270625 -0.106166 -0.068851 -0.141005 -0.147654 -0.098009 -0.223967 0.050870 0.030848 0.049972 0.025409 0.041815 0.139604 -0.075194 0.113641 0.590261 0.132730 0.069542 0.088606 0.189273 -0.304290 -0.158416 0.209236 0.154657 0.021223 -0.011791 0.162693 0.006344</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">5.82750152e-01 -6.37990740e-01 2.71940919e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.42817359e+02 -1.43286532e+00 3.34865674e+02 1.51264684e+01 1.36212393e+01 1.84987908e+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">-2.5973 -0.0011 -0.0008 -0.0005 3.2456 5.8490 9.1312 14.8705 22.4407</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="168">8.3988 14.8477 21.5902 31.2707 40.0096 42.7761 50.4502 76.0052 87.0359 94.4340 102.7244 108.6654 112.4969 117.0505 146.9159 150.7766 158.4022 180.7039 198.9513 213.1318 234.2063 255.4945 261.7310 271.9933 277.4508 290.6910 298.1780 301.4416 325.3246 335.3873 347.4257 371.6013 374.4109 381.3515 393.3500 404.1371 427.1933 428.7496 432.9183 438.4484 454.3811 478.2080 487.3599 506.4251 535.6334 545.3785 601.7542 612.7234 622.4042 647.9946 663.4945 668.7576 704.1687 718.4273 742.3701 749.3395 754.8457 769.9720 783.2875 797.0100 819.1731 823.7794 840.4917 852.7004 872.9105 893.6243 914.6059 925.4723 948.3047 958.4432 980.1074 985.5386 1003.6694 1009.6409 1019.3799 1024.0571 1030.7625 1040.0420 1049.3165 1050.9661 1057.7848 1079.4030 1095.5260 1124.3843 1130.3393 1130.8984 1132.3113 1139.9304 1146.8309 1151.6794 1163.4522 1166.9437 1172.9791 1200.2443 1202.0747 1211.3551 1213.2359 1222.6883 1229.8226 1244.9961 1257.6613 1269.5821 1272.7989 1282.4593 1295.1371 1301.2917 1304.8242 1308.4218 1325.6980 1334.5195 1338.9835 1346.6204 1361.5187 1370.1542 1374.4785 1379.7191 1380.7058 1392.0265 1398.3123 1410.4900 1424.7150 1425.5234 1427.5660 1451.7283 1455.2208 1456.2791 1460.0704 1461.4202 1469.9086 1473.5089 1473.5721 1475.4822 1477.2432 1478.1305 1479.0642 1503.6532 1568.3979 1577.1304 1605.3668 1610.7027 1643.3173 2820.9295 2849.9562 2860.6407 2869.3729 2878.7202 2886.2349 2985.6333 3008.9577 3012.4317 3023.4443 3027.1883 3029.3724 3031.3757 3032.9223 3042.8693 3067.6622 3098.4851 3103.6275 3110.3340 3123.4328 3138.7469 3139.9399 3140.4410 3157.9947 3173.2755 3255.4177 3571.1537</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">5.7294 6.1105 7.2131 7.2699 6.2165 5.6316 5.6120 3.0507 1.7422 1.5491 4.6329 1.5165 3.2019 3.0247 3.9465 4.7923 6.9127 4.2042 3.8549 3.3953 3.6559 1.3098 2.1796 3.8227 3.0854 4.7241 3.1489 2.9570 4.6269 2.6790 3.4456 4.4109 5.7573 4.6697 3.0448 3.3340 2.8927 3.4692 4.4068 3.5883 4.4476 3.7562 3.4076 4.9777 4.5514 5.7944 4.8766 4.2079 2.0763 5.6921 6.3114 8.4666 10.8602 4.1582 8.1435 4.9463 1.5034 2.7352 4.9026 3.0172 1.5300 3.6437 3.0196 1.5453 1.4350 2.1184 2.9179 2.0325 1.3915 5.9337 1.9048 1.3456 2.5231 2.9346 4.8003 3.1759 2.5307 2.1155 2.1792 2.8519 1.8173 2.3602 2.1628 1.8217 1.3116 2.3211 1.3026 2.6324 2.2203 2.2724 1.6887 1.9947 1.1106 1.3485 1.7285 1.5348 1.7329 2.9145 2.0993 1.7247 1.7111 3.3241 1.3841 1.4296 1.4615 6.5904 1.3174 1.2551 1.3200 1.3370 1.5142 2.3844 1.4012 1.8620 2.6010 4.0587 1.5412 1.4705 1.4881 1.6364 1.4791 2.1160 1.4143 1.4236 1.1666 1.1006 1.6417 1.1979 1.1719 1.1377 1.0485 1.1982 1.1283 1.0435 1.1045 2.5459 8.0693 6.1125 7.2452 10.7991 9.8861 1.0709 1.0705 1.0715 1.0700 1.0697 1.0681 1.0842 1.0335 1.0329 1.0866 1.0893 1.0868 1.0824 1.0702 1.0895 1.0893 1.1025 1.1021 1.1029 1.0877 1.1023 1.0890 1.1014 1.0947 1.0996 1.0994 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0002 0.0008 0.0020 0.0042 0.0059 0.0061 0.0084 0.0104 0.0078 0.0081 0.0288 0.0106 0.0239 0.0244 0.0502 0.0642 0.1022 0.0809 0.0899 0.0909 0.1182 0.0504 0.0880 0.1666 0.1399 0.2352 0.1650 0.1583 0.2885 0.1775 0.2450 0.3589 0.4755 0.4001 0.2776 0.3208 0.3110 0.3757 0.4866 0.4064 0.5410 0.5061 0.4769 0.7522 0.7694 1.0154 1.0404 0.9308 0.4739 1.4082 1.6370 2.2310 3.1728 1.2645 2.6442 1.6364 0.5047 0.9554 1.7722 1.1292 0.6049 1.4568 1.2568 0.6620 0.6442 0.9967 1.4381 1.0257 0.7373 3.2115 1.0780 0.7701 1.4975 1.7625 2.9389 1.9623 1.5842 1.3482 1.4137 1.8559 1.1981 1.6202 1.5294 1.3569 0.9873 1.7490 0.9840 2.0154 1.7205 1.7758 1.3468 1.6004 0.9003 1.1446 1.4716 1.3269 1.5028 2.5671 1.8707 1.5751 1.5946 3.1568 1.3211 1.3853 1.4444 6.5753 1.3215 1.2660 1.3668 1.4029 1.5995 2.5476 1.5304 2.0596 2.8951 4.5521 1.7311 1.6789 1.7143 1.9181 1.7689 2.5335 1.6982 1.7677 1.4556 1.3753 2.0620 1.5074 1.4918 1.4554 1.3414 1.5370 1.4507 1.3433 1.4236 3.3914 11.6950 8.9579 11.0014 16.5070 15.7296 5.0208 5.1230 5.1661 5.1904 5.2227 5.2425 5.6943 5.5129 5.5224 5.8524 5.8816 5.8763 5.8602 5.7999 5.9435 6.0394 6.2361 6.2548 6.2867 6.2522 6.3980 6.3256 6.4002 6.4325 6.5236 6.8644 8.0118</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="168">0.3224 0.5948 0.5774 0.2468 0.0263 0.7399 0.8161 1.1502 0.1822 0.1419 0.9519 2.1644 1.2554 3.0584 4.6985 0.2968 1.6558 0.2923 4.5943 0.7004 15.6744 112.8369 10.3410 3.6486 3.6832 1.2433 3.8739 3.4280 11.7216 6.8352 25.8115 12.4430 6.5415 5.5273 5.4468 1.8205 22.0324 6.7775 12.8711 6.3620 20.5820 4.9647 0.5489 3.1732 0.4585 3.0125 5.4852 15.8655 0.2141 6.9288 18.1723 0.1543 9.1507 2.0494 13.7346 11.6554 68.0309 21.9645 1.7994 25.7706 19.4767 2.6939 10.3542 0.2753 2.8700 18.2232 5.4585 3.3609 4.3376 35.2641 0.7086 0.1291 86.9302 50.0705 35.8285 17.1686 37.4684 4.6393 49.3971 31.2121 1.6596 6.5983 15.3836 7.0085 0.6994 30.9912 0.0927 12.9318 36.0534 24.3286 9.6291 65.6357 0.5448 7.5215 16.0253 8.6303 7.9129 30.6400 22.2392 5.6001 54.6795 14.7394 13.1754 11.6883 21.9628 19.3761 13.6947 0.8110 4.0470 33.0069 6.6642 47.4734 4.0221 18.1312 30.4349 2.0405 8.0687 2.1353 5.8841 39.6685 53.2843 28.6813 92.7771 118.2985 11.8347 17.0492 13.9105 15.3058 2.1798 23.8938 23.8022 26.2156 5.1206 15.6552 4.1759 121.6557 6.4995 10.3492 3.0916 739.7522 392.4655 102.6309 51.5904 99.2719 9.0715 5.7789 303.1824 13.4281 38.7636 25.2574 3.4039 26.9003 7.7400 34.6444 84.5826 23.2980 13.3127 16.6320 16.2641 7.6100 6.2943 0.9280 9.5413 0.5458 16.5411 14.9552 2.6182 8.0341</array>
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      </module>
   </module>
</module>
