<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000038646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-8.1987"
                        y3="2.5542"
                        z3="-1.1882"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-10.6664"
                        y3="-2.4993"
                        z3="1.6519"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="8.0629"
                        y3="-2.5143"
                        z3="-1.4699"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="10.9661"
                        y3="2.1378"
                        z3="1.6321"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-11.3170"
                        y3="2.3988"
                        z3="-0.6864"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-12.5553"
                        y3="-0.1201"
                        z3="0.7314"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="11.2224"
                        y3="-2.4161"
                        z3="-1.3809"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="12.6780"
                        y3="-0.0975"
                        z3="0.1662"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-7.6693"
                        y3="-2.9666"
                        z3="1.4723"/>
                  <atom elementType="O"
                        id="a10"
                        x3="7.9796"
                        y3="2.6160"
                        z3="1.9230"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.8045"
                        y3="0.7170"
                        z3="-0.6031"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.7833"
                        y3="-0.7857"
                        z3="-0.3418"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-6.3911"
                        y3="-1.2939"
                        z3="0.4719"/>
                  <atom elementType="N"
                        id="a14"
                        x3="6.5533"
                        y3="1.0827"
                        z3="0.8997"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-0.2597"
                        y3="0.0615"
                        z3="-1.0393"/>
                  <atom elementType="N"
                        id="a16"
                        x3="0.2480"
                        y3="-0.0698"
                        z3="0.0992"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-8.1261"
                        y3="0.1214"
                        z3="0.0074"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.6894"
                        y3="-0.1380"
                        z3="-0.0598"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-8.6746"
                        y3="-0.9839"
                        z3="0.6297"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.1885"
                        y3="-0.2560"
                        z3="0.0261"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.8323"
                        y3="0.7612"
                        z3="0.7045"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.7599"
                        y3="0.0058"
                        z3="0.1886"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.4073"
                        y3="0.5571"
                        z3="-0.7123"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.9019"
                        y3="1.1813"
                        z3="-0.4119"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.5636"
                        y3="-1.8838"
                        z3="0.9231"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-10.0267"
                        y3="-1.0992"
                        z3="0.8710"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.1921"
                        y3="1.5166"
                        z3="-0.8067"/>
                  <atom elementType="C"
                        id="a28"
                        x3="8.8847"
                        y3="-1.2509"
                        z3="-0.6270"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.5737"
                        y3="1.6754"
                        z3="-0.6988"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.7846"
                        y3="1.6126"
                        z3="1.2591"/>
                  <atom elementType="C"
                        id="a31"
                        x3="10.2062"
                        y3="0.8484"
                        z3="0.7725"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.4009"
                        y3="-0.6066"
                        z3="-0.2318"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.8593"
                        y3="-0.7199"
                        z3="-0.8341"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.6491"
                        y3="0.2402"
                        z3="-0.9280"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-10.2780"
                        y3="1.0914"
                        z3="-0.1802"/>
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                        id="a36"
                        x3="-10.8351"
                        y3="-0.0378"
                        z3="0.4555"/>
                  <atom elementType="C"
                        id="a37"
                        x3="10.2808"
                        y3="-1.1878"
                        z3="-0.5749"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-2.4776"
                        y3="-0.8786"
                        z3="-0.9420"/>
                  <atom elementType="C"
                        id="a39"
                        x3="10.9353"
                        y3="-0.1483"
                        z3="0.1185"/>
                  <atom elementType="C"
                        id="a40"
                        x3="3.8592"
                        y3="0.6797"
                        z3="-0.1092"/>
                  <atom elementType="C"
                        id="a41"
                        x3="3.5391"
                        y3="-1.7114"
                        z3="-0.2426"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-1.3193"
                        y3="2.7288"
                        z3="-0.7916"/>
                  <atom elementType="C"
                        id="a43"
                        x3="1.6307"
                        y3="-0.2480"
                        z3="-0.0111"/>
                  <atom elementType="C"
                        id="a44"
                        x3="2.4802"
                        y3="0.8582"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a45"
                        x3="2.1601"
                        y3="-1.5328"
                        z3="-0.1328"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.1265"
                        y3="1.6451"
                        z3="-0.8636"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.0558"
                        y3="-1.6722"
                        z3="-0.7566"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.0047"
                        y3="2.6694"
                        z3="-0.6018"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.4675"
                        y3="-1.6155"
                        z3="-0.9025"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.0602"
                        y3="-1.8764"
                        z3="-1.0488"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.4707"
                        y3="1.5751"
                        z3="-0.1486"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.9375"
                        y3="-2.7189"
                        z3="-0.3358"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.6399"
                        y3="2.7279"
                        z3="-1.6505"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.9054"
                        y3="3.6526"
                        z3="-0.8485"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.7328"
                        y3="2.7638"
                        z3="0.1322"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.0756"
                        y3="1.8636"
                        z3="0.0840"/>
                  <atom elementType="H"
                        id="a57"
                        x3="1.5063"
                        y3="-2.4011"
                        z3="-0.1420"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
               </bondArray>
               <formula concise="C 29 H 12 Cl 8 N 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">747.9733000000008</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/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8,38-39H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,40,41,44,45,33,38,29,27,32,43,23,34,20,17,21,19,28,24,31,26,37,35,39,36,22,18,30,25,3,1,4,2,7,5,8,6,12,11,14,13,16,15,10,9/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,40.2,41.2,42.2,43.2,44.1,45.1/rA:57ClClClClClClClClO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;;s11s13s17;s17;;s20;s12s14s20;s11;s1s17;s9s13s19;s2s19;;s3s20;s23s27;s10s14s21;s4s21;s12;s23;s15s27;s5s24;s6s26s35;s7s28;s33s34;s8s31s37;s32;s32;s27;s16;s40s43;s41s43;s11;s12;s29;s33;s38;s40;s41;s42;s42;s42;s44;s45;/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-24464.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=000038646.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000038646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 35 35 35 35 35 35 35 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">3 3 3 3 3 3 3 3 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 19 19 20 20 20 21 21 23 23 24 26 27 27 27 28 29 31 32 32 33 33 34 35 37 38 40 40 41 41 42 42 42 43 43 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">24 26 28 31 35 36 37 39 25 30 18 23 46 22 32 47 18 25 22 30 16 34 43 18 19 24 25 26 21 22 28 30 31 29 33 35 36 29 34 42 37 48 39 40 41 38 49 38 36 39 50 44 51 45 52 53 54 55 44 45 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.7268 1.7261 1.7269 1.726 1.745 1.7441 1.745 1.7441 1.2187 1.2189 1.3451 1.4106 1.0163 1.3644 1.3983 1.016 1.3068 1.3879 1.3069 1.3878 1.2535 1.4053 1.3985 1.4615 1.382 1.3788 1.4595 1.3783 1.3818 1.4615 1.3788 1.4595 1.3783 1.3949 1.3949 1.3984 1.3974 1.3949 1.3924 1.4938 1.3985 1.0878 1.3974 1.4011 1.4012 1.395 1.0848 1.3922 1.4105 1.4106 1.0868 1.3948 1.085 1.3948 1.0874 1.0951 1.0955 1.0948 1.3948 1.3949 1.087 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">18 18 23 22 22 32 18 22 16 15 18 18 19 11 11 13 17 17 25 21 21 22 20 20 30 12 12 14 11 11 29 1 1 17 9 9 13 2 2 19 29 29 34 3 3 20 23 23 27 10 10 14 4 4 21 12 12 40 23 23 38 15 15 27 5 5 24 6 6 26 7 7 28 33 33 34 8 8 31 32 32 44 32 32 45 27 27 27 53 53 54 16 16 44 40 40 43 41 41 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">11 11 11 12 12 12 13 14 15 16 17 17 17 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 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 42 42 42 43 43 43 44 44 44 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">23 46 46 32 47 47 25 30 34 43 19 24 24 13 17 17 25 26 26 22 28 28 30 31 31 14 20 20 29 33 33 17 35 35 13 19 19 19 36 36 34 42 42 20 37 37 27 48 48 14 21 21 21 39 39 40 41 41 38 49 49 27 38 38 24 36 36 26 35 35 28 39 39 34 50 50 31 37 37 44 51 51 45 52 52 53 54 55 54 55 55 44 45 45 43 56 56 43 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">127.6519 118.3962 113.4223 127.068 118.2241 114.1452 108.3833 108.3771 109.9895 110.0093 105.6 132.4997 121.9004 125.1982 123.537 111.2648 106.3519 122.3508 131.2973 105.6035 121.9024 132.4941 106.3515 122.3575 131.2909 125.1961 123.5418 111.262 120.0217 119.9777 120.0006 121.2478 121.7581 116.9942 126.6836 124.9163 108.4 120.7058 122.4276 116.8666 119.8258 119.0488 121.1253 121.2539 121.7541 116.992 119.994 119.7814 120.2245 126.6787 124.9155 108.4058 120.71 122.4268 116.8632 120.4451 120.4279 119.127 120.0009 122.756 117.1644 120.6003 119.0376 120.362 119.3209 119.6939 120.9851 119.1889 119.9081 120.9029 119.3216 119.6968 120.9816 119.8167 119.5012 120.6776 119.1938 119.9029 120.9033 120.439 122.4501 117.0293 120.4302 120.3873 119.1825 110.7252 111.7882 110.3331 106.9696 109.2364 107.6662 120.0295 119.9657 120.0049 119.9981 119.4993 120.499 120.0009 119.453 120.5461</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">23 23 46 46 18 18 46 46 32 32 47 47 22 22 47 47 25 25 18 18 30 30 22 22 34 16 16 15 15 19 19 24 24 18 18 24 24 18 18 19 19 17 17 26 26 17 17 25 25 22 22 28 28 21 21 28 28 21 21 22 22 20 20 31 31 20 20 30 30 11 11 33 33 11 11 29 29 1 1 17 17 2 2 19 19 34 34 42 42 29 29 42 42 29 29 29 34 34 34 3 3 20 20 4 4 21 21 12 12 41 41 12 12 40 40 23 23 49 49 15 15 27 27 5 5 24 24 7 7 28 28 32 32 51 51 32 32 52 52 16 16 45 45 16 16 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 40 40 40 40 41 41 41 41 43 43 43 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">18 18 18 18 23 23 23 23 22 22 22 22 32 32 32 32 18 18 25 25 22 22 30 30 16 34 34 43 43 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 22 22 22 22 28 28 28 28 30 30 30 30 31 31 31 31 29 29 29 29 33 33 33 33 35 35 35 35 36 36 36 36 29 29 29 29 34 34 34 34 42 42 42 42 42 42 37 37 37 37 39 39 39 39 40 40 40 40 41 41 41 41 38 38 38 38 38 38 38 38 36 36 36 36 39 39 39 39 44 44 44 44 45 45 45 45 44 44 44 44 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">13 17 13 17 29 33 29 33 14 20 14 20 40 41 40 41 11 17 9 19 12 20 10 21 43 27 38 44 45 11 13 11 13 25 26 25 26 1 35 1 35 9 13 9 13 2 36 2 36 30 31 30 31 12 14 12 14 3 37 3 37 10 14 10 14 4 39 4 39 27 48 27 48 38 49 38 49 5 36 5 36 6 35 6 35 23 48 23 48 15 38 15 38 53 54 55 53 54 55 7 39 7 39 8 37 8 37 44 51 44 51 45 52 45 52 34 50 34 50 33 50 33 50 6 26 6 26 8 31 8 31 43 56 43 56 43 57 43 57 40 56 40 56 41 57 41 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-0.0563 179.9161 -171.1145 8.8579 -149.9265 30.0868 21.504 -158.4827 -0.0429 179.9219 -170.8944 9.0704 30.0745 -149.9187 -158.7566 21.2502 179.9961 0.0208 179.9393 -0.0455 179.9879 0.0194 179.9303 -0.0448 179.9855 90.0592 -90.0043 90.0039 -90.0034 -179.9626 0.0132 0.0319 -179.9923 -0.0393 -179.9997 179.9654 0.0051 0.0183 179.9896 -179.9879 -0.0166 -179.9319 0.0533 0.0235 -179.9913 -179.9956 -0.009 0.055 -179.9583 -0.0402 -179.9932 179.9746 0.0216 -179.9544 0.0147 0.0285 179.9976 -179.9959 -0.0249 0.0235 179.9945 -179.9221 0.0534 0.0249 -179.9995 -179.9974 -0.0221 0.0627 -179.962 179.9941 0.1267 -0.0192 -179.8866 -179.9941 3.3256 0.0192 -176.6612 -0.0239 -179.9961 -179.995 0.0327 0.013 -179.9884 -179.9734 0.0252 0.0141 179.8809 179.9253 -0.2078 179.9266 -0.0091 0.0173 -179.9184 -128.0024 -8.8384 110.9411 51.9076 171.0717 -69.1488 -0.0199 -179.9985 -179.9908 0.0307 0.0068 -179.9974 -179.968 0.0278 -179.9914 3.3937 0.0019 -176.613 179.9965 0.0531 0.0031 -179.9402 -0.0142 -179.2528 176.8482 -2.3905 -179.9276 -0.698 0.0091 179.2387 -0.0118 179.9896 179.9603 -0.0383 -0.016 179.9881 179.9624 -0.0334 -0.0035 -179.3256 176.7899 -2.5322 -0.0066 -179.942 179.9374 0.002 179.9926 -0.6921 0.0 179.3152 -179.9876 -0.0529 0.0051 179.9398</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">319</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 53301 NPrTT= 264874 LenC2= 26882 LenP2D= 77885.</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= 538 RedAO= T EigKep= 1.44D-04 NBF= 538</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538</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 24 out of a maximum of 319</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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="309">3.44624 3.39161 3.44596 3.39132 3.39366 3.39256 3.39343 3.39217 2.36313 2.36307 2.58154 2.68162 1.94096 2.58164 2.68177 1.94110 2.53836 2.70639 2.53833 2.70692 2.48317 2.69207 2.69385 2.84902 2.68273 2.64549 2.89503 2.64117 2.68271 2.84865 2.64546 2.89473 2.64122 2.68790 2.69087 2.68278 2.69080 2.65951 2.71245 2.86337 2.68287 2.07473 2.69084 2.69529 2.69030 2.64476 2.06349 2.69412 2.68008 2.68013 2.06707 2.64827 2.06452 2.64888 2.07320 2.08613 2.08513 2.08630 2.69476 2.68798 2.06690 2.06775 2.25487 2.01298 2.01533 2.25530 2.01294 2.01494 1.87976 1.87973 2.00150 1.99819 1.82851 2.36067 2.09400 2.18441 2.12681 1.97197 1.86060 2.11679 2.30579 1.82851 2.09419 2.36049 1.86082 2.11667 2.30570 2.18380 2.12735 1.97204 2.03402 2.15008 2.09909 2.11469 2.08015 2.08835 2.19027 2.20899 1.88393 2.10951 2.09923 2.07444 2.05922 2.10660 2.11736 2.11459 2.08034 2.08826 2.12168 2.08683 2.07468 2.18992 2.20959 1.88368 2.10942 2.09930 2.07447 2.14907 2.03634 2.09778 2.06986 2.08120 2.13212 2.02064 2.16641 2.09613 2.09360 2.09453 2.09505 2.09547 2.08999 2.09773 2.09360 2.09457 2.09502 2.12039 2.10357 2.05922 2.09526 2.09016 2.09777 2.08307 2.07379 2.12632 2.09360 2.09658 2.09300 1.93866 1.93821 1.93860 1.89539 1.85548 1.89484 2.19082 2.00988 2.08249 2.10887 2.10470 2.06962 2.10056 2.11748 2.06514 -0.00064 3.14091 3.14131 -0.00033 3.14078 -0.00088 -0.00116 3.14036 0.00035 -3.14136 -3.14155 -0.00009 0.00121 -3.14042 -3.14006 0.00149 -3.14127 0.00036 3.14121 -0.00032 3.14108 -0.00040 -3.14129 0.00025 3.14135 3.14094 -0.00071 0.00017 -3.14139 3.14138 -0.00025 -0.00041 3.14114 0.00004 3.14151 -3.14139 0.00008 0.00028 -3.14114 -3.14153 0.00023 -3.14136 0.00016 0.00037 -3.14129 3.14105 -0.00038 -0.00070 3.14106 -0.00020 -3.14151 3.14110 -0.00022 -3.14110 0.00038 0.00086 -3.14084 -3.14151 -0.00013 -0.00033 3.14106 3.14152 -0.00002 -0.00039 3.14126 -3.14106 0.00041 0.00089 -3.14082 3.14133 -0.00052 -0.00019 3.14115 -3.14150 -0.00003 0.00002 3.14149 -0.00004 3.14152 3.14139 -0.00023 0.00071 -3.14106 -3.14105 0.00037 0.00021 -3.14113 -3.14131 0.00054 3.14147 -0.00006 -0.00020 3.14146 -2.11642 -0.00511 2.10546 1.02525 3.13656 -1.03606 0.00013 -3.14153 -3.14126 0.00027 -0.00054 3.14120 3.14117 -0.00027 -3.14157 0.00008 0.00006 -3.14147 -3.14158 0.00025 -0.00003 -3.14138 0.00013 3.14156 -3.14134 0.00009 3.14155 0.00011 -0.00011 -3.14155 -0.00027 3.14149 3.14135 -0.00007 0.00002 3.14146 -3.14151 -0.00007 -0.00005 -3.14156 3.14148 -0.00003 -0.00002 -3.14150 3.14134 -0.00014 -3.14155 -0.00004 0.00001 3.14152 3.14159 -0.00011 0.00003 3.14151</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">0.000054 0.000009 0.006273 0.001187</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.673887e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 19 19 20 20 20 21 21 23 23 24 26 27 27 27 28 29 31 32 32 33 33 34 35 37 38 40 40 41 41 42 42 42 43 43 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">24 26 28 31 35 36 37 39 25 30 18 23 46 22 32 47 18 25 22 30 16 34 43 18 19 24 25 26 21 22 28 30 31 29 33 35 36 29 34 42 37 48 39 40 41 38 49 38 36 39 50 44 51 45 52 53 54 55 44 45 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.8237 1.7948 1.8235 1.7946 1.7959 1.7953 1.7957 1.795 1.2505 1.2505 1.3661 1.419 1.0271 1.3662 1.4191 1.0272 1.3432 1.4322 1.3432 1.4324 1.3141 1.4246 1.4255 1.5076 1.4197 1.4 1.532 1.3977 1.4196 1.5074 1.3999 1.5318 1.3977 1.4224 1.424 1.4197 1.4239 1.4073 1.4354 1.5152 1.4197 1.0979 1.4239 1.4263 1.4237 1.3995 1.092 1.4257 1.4182 1.4183 1.0938 1.4014 1.0925 1.4017 1.0971 1.1039 1.1034 1.104 1.426 1.4225 1.0938 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">18 18 23 22 22 32 18 22 16 15 18 18 19 11 11 13 17 17 25 21 21 22 20 20 30 12 12 14 11 11 29 1 1 17 9 9 13 2 2 19 29 29 34 3 3 20 23 23 27 10 10 14 4 4 21 12 12 40 23 23 38 15 15 27 5 5 24 6 6 26 7 7 28 33 33 34 8 8 31 32 32 44 32 32 45 27 27 27 53 53 54 16 16 44 40 40 43 41 41 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">11 11 11 12 12 12 13 14 15 16 17 17 17 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 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 42 42 42 43 43 43 44 44 44 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">23 46 46 32 47 47 25 30 34 43 19 24 24 13 17 17 25 26 26 22 28 28 30 31 31 14 20 20 29 33 33 17 35 35 13 19 19 19 36 36 34 42 42 20 37 37 27 48 48 14 21 21 21 39 39 40 41 41 38 49 49 27 38 38 24 36 36 26 35 35 28 39 39 34 50 50 31 37 37 44 51 51 45 52 52 53 54 55 54 55 55 44 45 45 43 56 56 43 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">129.1959 115.3341 115.47 129.2199 115.3299 115.4503 107.7026 107.7009 114.6755 114.4912 104.7654 135.2589 119.9757 125.1547 121.8598 112.9856 106.6066 121.2832 132.1103 104.7657 119.9886 135.2457 106.6171 121.2749 132.1081 125.1205 121.8889 112.9906 116.5411 123.1933 120.2656 121.1638 119.1819 119.6543 125.4916 126.5685 107.9399 120.8652 120.2768 118.858 117.9871 120.7031 121.3099 121.1544 119.1971 119.6485 121.5644 119.5646 118.871 125.4733 126.6009 107.9258 120.8601 120.2805 118.8594 123.1305 116.6781 120.1914 118.5967 119.238 122.1653 115.7777 124.1258 120.0965 119.9534 120.0075 120.0391 120.0636 119.7466 120.1897 119.9563 120.0075 120.0362 121.4898 120.5196 117.9906 120.0513 119.7564 120.1924 119.354 118.8103 121.8357 119.9544 120.1247 119.9209 111.0829 111.0526 111.0714 108.5904 106.3138 108.5662 125.5265 115.1566 119.3169 120.8282 120.5885 118.5833 120.3551 121.3272 118.3176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="146">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">23 23 46 46 18 18 46 46 32 32 47 47 22 22 47 47 25 25 18 18 30 30 22 22 34 16 16 15 15 19 19 24 24 18 18 24 24 18 18 19 19 17 17 26 26 17 17 25 25 22 22 28 28 21 21 28 28 21 21 22 22 20 20 31 31 20 20 30 30 11 11 33 33 11 11 29 29 1 1 17 17 2 2 19 19 34 34 42 42 29 29 42 42 29 29 29 34 34 34 3 3 20 20 4 4 21 21 12 12 41 41 12 12 40 40 23 23 49 49 15 15 27 27 5 5 24 24 7 7 28 28 32 32 51 51 32 32 52 52 16 16 45 45 16 16 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 40 40 40 40 41 41 41 41 43 43 43 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">18 18 18 18 23 23 23 23 22 22 22 22 32 32 32 32 18 18 25 25 22 22 30 30 16 34 34 43 43 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 21 21 21 21 22 22 22 22 28 28 28 28 30 30 30 30 31 31 31 31 29 29 29 29 33 33 33 33 35 35 35 35 36 36 36 36 29 29 29 29 34 34 34 34 42 42 42 42 42 42 37 37 37 37 39 39 39 39 40 40 40 40 41 41 41 41 38 38 38 38 38 38 38 38 36 36 36 36 39 39 39 39 44 44 44 44 45 45 45 45 44 44 44 44 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">13 17 13 17 29 33 29 33 14 20 14 20 40 41 40 41 11 17 9 19 12 20 10 21 43 27 38 44 45 11 13 11 13 25 26 25 26 1 35 1 35 9 13 9 13 2 36 2 36 30 31 30 31 12 14 12 14 3 37 3 37 10 14 10 14 4 39 4 39 27 48 27 48 38 49 38 49 5 36 5 36 6 35 6 35 23 48 23 48 15 38 15 38 53 54 55 53 54 55 7 39 7 39 8 37 8 37 44 51 44 51 45 52 45 52 34 50 34 50 33 50 33 50 6 26 6 26 8 31 8 31 43 56 43 56 43 57 43 57 40 56 40 56 41 57 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">-0.0335 179.9615 179.9742 -0.0308 179.9467 -0.0589 -0.0611 179.9334 0.03 -179.98 -180.0054 -0.0155 0.0517 -179.9493 -179.9128 0.0862 -179.9861 0.0185 179.9757 -0.0181 179.9693 -0.0214 -179.9807 0.0117 179.9789 179.9407 -0.0655 -0.0112 -179.9986 179.9932 -0.0113 -0.0119 179.9837 -0.0005 179.9969 -179.9965 0.0009 0.0127 -179.9779 -179.9929 0.0165 -179.9825 0.0111 0.0205 -179.9859 179.9706 -0.0199 -0.0328 179.9768 -0.0138 -179.9913 179.9625 -0.015 -179.9683 0.0228 0.0609 -179.948 -179.9962 -0.0049 -0.0287 179.9626 179.9947 0.0024 -0.0312 179.9765 -179.9665 0.0244 0.0626 -179.9465 179.9887 -0.0238 -0.0058 179.9816 -179.9985 -0.0039 -0.0043 179.9903 -0.0045 179.9945 179.9863 -0.0147 0.0404 -179.9691 -179.9691 0.0215 0.0123 -179.9753 -179.9798 0.0326 179.9853 -0.0088 -0.0227 179.9832 -121.2121 -0.2477 120.6781 58.7961 179.7605 -59.3138 0.0056 -179.9938 -179.9858 0.0147 -0.0302 179.9767 179.9788 -0.0143 -179.9975 0.0109 0.0035 -179.988 -179.9948 0.0189 0.0042 -179.9821 0.0077 179.9989 -179.9867 0.0044 180.0053 0.0139 -0.0011 -179.9925 -0.0148 179.9946 179.9862 -0.0044 0.0023 179.9954 -179.9983 -0.0051 -0.0077 -180.0044 179.9836 -0.013 -0.0077 -180.0012 179.9786 -0.0149 -179.9826 0.014 0.0043 180.0009 179.9918 -0.0145 0.0036</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-8.1987"
                                 y3="2.5542"
                                 z3="-1.1882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-10.6664"
                                 y3="-2.4993"
                                 z3="1.6519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="8.0629"
                                 y3="-2.5143"
                                 z3="-1.4699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="10.9661"
                                 y3="2.1378"
                                 z3="1.6321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-11.3170"
                                 y3="2.3988"
                                 z3="-0.6864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-12.5553"
                                 y3="-0.1201"
                                 z3="0.7314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="11.2224"
                                 y3="-2.4161"
                                 z3="-1.3809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="12.6780"
                                 y3="-0.0975"
                                 z3="0.1662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-7.6693"
                                 y3="-2.9666"
                                 z3="1.4723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.9796"
                                 y3="2.6160"
                                 z3="1.9230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.8045"
                                 y3="0.7170"
                                 z3="-0.6031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.7833"
                                 y3="-0.7857"
                                 z3="-0.3418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-6.3911"
                                 y3="-1.2939"
                                 z3="0.4719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="6.5533"
                                 y3="1.0827"
                                 z3="0.8997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-0.2597"
                                 y3="0.0615"
                                 z3="-1.0393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="0.2480"
                                 y3="-0.0698"
                                 z3="0.0992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-8.1261"
                                 y3="0.1214"
                                 z3="0.0074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.6894"
                                 y3="-0.1380"
                                 z3="-0.0598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-8.6746"
                                 y3="-0.9839"
                                 z3="0.6297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.1885"
                                 y3="-0.2560"
                                 z3="0.0261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="8.8323"
                                 y3="0.7612"
                                 z3="0.7045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.7599"
                                 y3="0.0058"
                                 z3="0.1886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.4073"
                                 y3="0.5571"
                                 z3="-0.7123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.9019"
                                 y3="1.1813"
                                 z3="-0.4119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.5636"
                                 y3="-1.8838"
                                 z3="0.9231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-10.0267"
                                 y3="-1.0992"
                                 z3="0.8710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.1921"
                                 y3="1.5166"
                                 z3="-0.8067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.8847"
                                 y3="-1.2509"
                                 z3="-0.6270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.5737"
                                 y3="1.6754"
                                 z3="-0.6988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.7846"
                                 y3="1.6126"
                                 z3="1.2591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="10.2062"
                                 y3="0.8484"
                                 z3="0.7725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.4009"
                                 y3="-0.6066"
                                 z3="-0.2318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.8593"
                                 y3="-0.7199"
                                 z3="-0.8341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.6491"
                                 y3="0.2402"
                                 z3="-0.9280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-10.2780"
                                 y3="1.0914"
                                 z3="-0.1802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-10.8351"
                                 y3="-0.0378"
                                 z3="0.4555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="10.2808"
                                 y3="-1.1878"
                                 z3="-0.5749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.4776"
                                 y3="-0.8786"
                                 z3="-0.9420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="10.9353"
                                 y3="-0.1483"
                                 z3="0.1185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="3.8592"
                                 y3="0.6797"
                                 z3="-0.1092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="3.5391"
                                 y3="-1.7114"
                                 z3="-0.2426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-1.3193"
                                 y3="2.7288"
                                 z3="-0.7916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.6307"
                                 y3="-0.2480"
                                 z3="-0.0111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="2.4802"
                                 y3="0.8582"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="2.1601"
                                 y3="-1.5328"
                                 z3="-0.1328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.1265"
                                 y3="1.6451"
                                 z3="-0.8636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.0558"
                                 y3="-1.6722"
                                 z3="-0.7566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.0047"
                                 y3="2.6694"
                                 z3="-0.6018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.4675"
                                 y3="-1.6155"
                                 z3="-0.9025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.0602"
                                 y3="-1.8764"
                                 z3="-1.0488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.4707"
                                 y3="1.5751"
                                 z3="-0.1486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.9375"
                                 y3="-2.7189"
                                 z3="-0.3358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.6399"
                                 y3="2.7279"
                                 z3="-1.6505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.9054"
                                 y3="3.6526"
                                 z3="-0.8485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.7328"
                                 y3="2.7638"
                                 z3="0.1322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.0756"
                                 y3="1.8636"
                                 z3="0.0840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.5063"
                                 y3="-2.4011"
                                 z3="-0.1420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a32 a41" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a50" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a51" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a52" order="S"/>
                           <bond atomRefs2="a42 a54" order="S"/>
                           <bond atomRefs2="a42 a53" order="S"/>
                           <bond atomRefs2="a42 a55" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a44 a56" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 29 H 12 Cl 8 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">747.9733000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8,38-39H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,40,41,44,45,33,38,29,27,32,43,23,34,20,17,21,19,28,24,31,26,37,35,39,36,22,18,30,25,3,1,4,2,7,5,8,6,12,11,14,13,16,15,10,9/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,40.2,41.2,42.2,43.2,44.1,45.1/rA:57ClClClClClClClClO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;;s11s13s17;s17;;s20;s12s14s20;s11;s1s17;s9s13s19;s2s19;;s3s20;s23s27;s10s14s21;s4s21;s12;s23;s15s27;s5s24;s6s26s35;s7s28;s33s34;s8s31s37;s32;s32;s27;s16;s40s43;s41s43;s11;s12;s29;s33;s38;s40;s41;s42;s42;s42;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1865592 0.0092055 0.0089847</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="185">-100.74158 -100.73492 -100.73311 -18.76354 -18.76038 -14.08122 -14.08100 -14.08066 -14.07841 -13.99798 -13.99380 -10.01907 -10.01876 -10.01774 -10.01707 -10.01598 -10.01519 -10.01476 -10.01302 -10.01013 -10.00888 -10.00709 -10.00695 -9.97465 -9.97045 -9.96926 -9.96710 -9.95457 -9.95330 -9.95129 -9.94846 -9.93755 -9.93563 -9.93188 -9.92823 -9.92727 -9.92351 -9.92322 -9.91738 -9.90561 -9.24768 -9.24633 -9.22808 -9.22665 -9.22324 -9.22169 -9.21521 -9.21341 -7.07307 -7.07170 -7.05933 -7.05912 -7.05798 -7.05777 -7.05413 -7.05270 -7.04929 -7.04774 -7.04133 -7.04000 -7.03952 -7.03890 -7.03857 -7.03748 -7.03524 -7.03398 -7.03369 -7.03244 -7.02743 -7.02563 -7.02551 -7.02371 -1.02306 -0.99497 -0.99216 -0.95171 -0.95115 -0.90857 -0.90682 -0.89323 -0.89014 -0.87218 -0.87052 -0.84386 -0.84222 -0.83268 -0.81659 -0.81495 -0.80808 -0.79823 -0.79631 -0.76514 -0.73215 -0.72332 -0.72055 -0.71899 -0.71137 -0.71003 -0.70196 -0.67869 -0.64899 -0.64640 -0.62802 -0.61384 -0.60883 -0.60312 -0.59930 -0.58951 -0.57963 -0.56612 -0.55219 -0.53993 -0.53369 -0.52492 -0.51938 -0.51867 -0.51195 -0.50559 -0.50057 -0.49682 -0.47183 -0.46855 -0.46079 -0.45780 -0.45643 -0.45481 -0.45433 -0.44920 -0.44612 -0.44304 -0.43488 -0.42118 -0.41697 -0.41681 -0.41570 -0.41547 -0.41399 -0.40541 -0.40161 -0.40073 -0.39640 -0.39250 -0.38928 -0.38708 -0.38246 -0.37626 -0.37572 -0.37372 -0.37199 -0.37062 -0.36378 -0.34957 -0.34721 -0.34549 -0.34160 -0.33836 -0.33527 -0.33353 -0.33127 -0.32406 -0.32247 -0.32072 -0.31968 -0.31923 -0.31169 -0.30800 -0.30319 -0.30161 -0.28365 -0.28202 -0.28042 -0.27312 -0.25671 -0.25514 -0.25346 -0.24984 -0.24853 -0.24642 -0.24128 -0.23746 -0.23022 -0.21911 -0.21678 -0.21469 -0.20420</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="348">-0.13925 -0.13595 -0.12536 -0.09471 -0.09273 -0.07631 -0.07477 -0.05978 -0.05601 -0.05515 -0.05102 -0.03409 -0.03070 -0.02720 -0.02564 0.01262 0.01413 0.02461 0.02630 0.03741 0.04082 0.05033 0.05096 0.06578 0.07718 0.08097 0.08376 0.08757 0.08976 0.09281 0.11253 0.12272 0.12551 0.13215 0.13832 0.14121 0.14307 0.14515 0.15027 0.15280 0.15535 0.16276 0.16363 0.16849 0.16992 0.17389 0.17927 0.18774 0.19063 0.19488 0.20102 0.20389 0.20749 0.21580 0.21749 0.21974 0.22124 0.22725 0.22931 0.23388 0.23839 0.24027 0.24105 0.24157 0.24895 0.25076 0.25353 0.26223 0.26813 0.27201 0.27619 0.27680 0.28068 0.28344 0.28510 0.28678 0.28932 0.29046 0.29362 0.29652 0.30399 0.30493 0.30571 0.31075 0.31365 0.31814 0.31930 0.32107 0.32610 0.32841 0.33254 0.33807 0.34014 0.34356 0.34728 0.34973 0.35026 0.35197 0.35381 0.35595 0.35861 0.36124 0.36371 0.36571 0.36892 0.37163 0.37303 0.37599 0.38201 0.38489 0.38572 0.39066 0.39232 0.39675 0.39878 0.40367 0.40762 0.41064 0.41165 0.41237 0.41543 0.42105 0.42333 0.42552 0.43065 0.43327 0.43722 0.45047 0.45747 0.46651 0.46759 0.47393 0.48045 0.48349 0.48640 0.48916 0.49331 0.49610 0.49707 0.50514 0.50945 0.51135 0.51838 0.52267 0.53498 0.53946 0.54233 0.54584 0.54715 0.54955 0.55748 0.56098 0.56657 0.57304 0.57604 0.58000 0.58964 0.59483 0.59732 0.60006 0.61359 0.61799 0.61988 0.62196 0.62786 0.63030 0.63327 0.63531 0.63726 0.63963 0.64249 0.64533 0.64692 0.65228 0.65684 0.66721 0.67021 0.67397 0.68126 0.68436 0.68887 0.69151 0.69498 0.70420 0.70846 0.71324 0.71624 0.71906 0.72856 0.73532 0.74117 0.74309 0.74798 0.75234 0.76248 0.76594 0.77165 0.78247 0.79161 0.79759 0.80443 0.81396 0.81660 0.82607 0.82862 0.83255 0.84600 0.85275 0.86315 0.87046 0.88776 0.89085 0.90520 0.91009 0.91526 0.92663 0.92937 0.93355 0.93976 0.94476 0.94707 0.95077 0.96772 0.96846 0.97203 0.98047 0.98143 0.98801 0.99426 1.00790 1.00911 1.01209 1.03143 1.03645 1.04153 1.06005 1.06956 1.07714 1.08311 1.08581 1.08640 1.10720 1.11261 1.11790 1.12444 1.12789 1.15511 1.17099 1.17652 1.17982 1.18654 1.18893 1.19421 1.20177 1.24382 1.25183 1.27494 1.27864 1.28105 1.31000 1.33645 1.39032 1.39365 1.41555 1.44743 1.48277 1.48557 1.52023 1.55052 1.70958 1.71232 5.80427 5.80567 5.80979 5.81123 5.82833 5.82979 5.83845 5.83985 5.85220 5.85375 5.85638 5.85786 5.86098 5.86242 5.87130 5.87289 5.88394 5.88549 5.89612 5.89776 5.92915 5.93070 5.98493 5.98645 8.70773 8.70967 8.86282 8.86497 8.91752 8.91951 8.96296 8.96472 22.20669 22.21785 22.30820 22.33324 22.48990 22.49269 22.50676 22.50945 22.52424 22.54247 22.54536 22.54628 22.55543 22.57428 22.58679 22.59008 22.62276 22.63141 22.66469 22.66837 22.67056 22.67429 22.67675 22.69494 22.71115 22.78182 22.80258 22.81204 22.81475 31.43145 31.48404 31.49656 31.52199 31.55623 31.56032 41.55533 41.55851 217.60779 217.60980 217.78599 217.78819 217.84820 217.85027 217.88864 217.89044</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="538">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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               <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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                                 x3="-9.010663"
                                 y3="-1.159159"
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                                 x3="8.427424"
                                 y3="-0.288622"
                                 z3="-0.106018">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="9.107857"
                                 y3="0.956938"
                                 z3="-0.137241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a22"
                                 x3="6.963995"
                                 y3="0.072696"
                                 z3="-0.116067">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="0.599839"
                                 z3="-0.141061">
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a25"
                                 x3="-7.912258"
                                 y3="-2.226719"
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                                 id="a26"
                                 x3="-10.405415"
                                 y3="-1.249271"
                                 z3="-0.101597">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-2.348505"
                                 y3="1.794094"
                                 z3="-0.169011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
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                                 y3="-1.483499"
                                 z3="-0.075742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-3.755774"
                                 y3="1.805384"
                                 z3="-0.171191">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="8.029551"
                                 y3="2.044575"
                                 z3="-0.165858">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="10.504059"
                                 y3="1.021195"
                                 z3="-0.138219">
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                                 x3="4.575371"
                                 y3="-0.718444"
                                 z3="-0.097044">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-3.847982"
                                 y3="-0.660398"
                                 z3="-0.107743">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-1.685146"
                                 y3="0.521605"
                                 z3="-0.13552">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-10.522137"
                                 y3="1.210977"
                                 z3="-0.160794">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-11.171632"
                                 y3="-0.049433"
                                 z3="-0.130768">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a37"
                                 x3="10.575293"
                                 y3="-1.440815"
                                 z3="-0.07659">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a38"
                                 x3="-2.448603"
                                 y3="-0.682049"
                                 z3="-0.105521">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="11.247957"
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                              </property>
                           </atom>
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                                 id="a40"
                                 x3="3.9370"
                                 y3="0.556573"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="3.795389"
                                 y3="-1.9090"
                                 z3="-0.065299">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.564373"
                                 y3="3.090253"
                                 z3="-0.200982">
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                                 x3="1.748224"
                                 y3="-0.563233"
                                 z3="-0.103014">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="0.624166"
                                 z3="-0.134579">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="2.39596"
                                 y3="-1.82918"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-6.273658"
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                           <atom elementType="H"
                                 id="a47"
                                 x3="6.318054"
                                 y3="-1.85152"
                                 z3="-0.066719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.278121"
                                 y3="2.770728"
                                 z3="-0.197038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.443565"
                                 y3="-1.575349"
                                 z3="-0.084744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.907792"
                                 y3="-1.63251"
                                 z3="-0.080325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.557414"
                                 y3="1.455515"
                                 z3="-0.156105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.287554"
                                 y3="-2.889136"
                                 z3="-0.038164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.900943"
                                 y3="3.131384"
                                 z3="-1.082372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.240387"
                                 y3="3.961908"
                                 z3="-0.228554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.910388"
                                 y3="3.180457"
                                 z3="0.683907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.026764"
                                 y3="1.591127"
                                 z3="-0.160999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.774712"
                                 y3="-2.729615"
                                 z3="-0.044449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a41" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a50" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a51" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a52" order="S"/>
                           <bond atomRefs2="a42 a55" order="S"/>
                           <bond atomRefs2="a42 a53" order="S"/>
                           <bond atomRefs2="a42 a54" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a44 a56" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 29 H 12 Cl 8 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">747.9733000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8,38-39H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,40,41,44,45,33,38,29,27,32,43,23,34,20,17,21,19,28,24,31,26,37,35,39,36,22,18,30,25,3,1,4,2,7,5,8,6,12,11,14,13,16,15,10,9/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,40.2,41.2,42.2,43.2,44.1,45.1/rA:57ClClClClClClClClO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;;s11s13s17;s17;;s20;s12s14s20;s11;s1s17;s9s13s19;s2s19;;s3s20;s23s27;s10s14s21;s4s21;s12;s23;s15s27;s5s24;s6s26s35;s7s28;s33s34;s8s31s37;s32;s32;s27;s16;s40s43;s41s43;s11;s12;s29;s33;s38;s40;s41;s42;s42;s42;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1800389 0.0087704 0.0083635</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= 392 394 394 394 395 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 53301 NPrTT= 264874 LenC2= 26266 LenP2D= 75847.</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= 538 RedAO= T EigKep= 1.83D-04 NBF= 538</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538</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= 386 389 389 389 389 MxSgAt= 57 MxSgA2= 57.</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">-5268.07305444969</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5265.11707813619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.955976313502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5267.83664899851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.719570862320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.69997096860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.863321970091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.68750839321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012462575394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.77812608622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090617693018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.84984114071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071715054490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85018048929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339348577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85067668782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000496198529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85076988255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093194736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85078047883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010596279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85077971532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000763517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85112589246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000346177141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85116455141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038658953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85116265865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001892760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85116471903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002060380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85116478956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85116479267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85116479303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85116479331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.85116479317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000142</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">-5268.85116479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.255094765201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.450560548999e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.950622893931e+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=      893452 IEndB=      893452 NGot=   402653184 MDV=   402066355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402066355 LenY=   401776373</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">8.32625570e-02 3.13684220e-01 -2.24010108e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">17 17 17 17 17 17 17 17 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010218470 0.036172796 -0.019203057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015203244 -0.024427737 0.014140142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013279297 -0.033102357 -0.021939299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017303816 0.022435964 0.014933832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016142031 0.019627099 -0.007531053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026243125 -0.000027064 0.003546942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014661118 -0.018371732 -0.012018528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026285856 -0.000303028 -0.000087690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000845162 -0.053631817 0.026652570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003175487 0.049351515 0.032923595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009510824 0.017762837 -0.004443800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007899758 -0.006722284 0.001455439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040654904 -0.025320223 0.003877784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041047465 0.022309174 0.011084959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014387211 0.006456508 -0.036941274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010839577 -0.003274370 0.036162345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627288 0.022082308 -0.009651181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004340650 0.011510241 -0.006392133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019479213 0.003329602 0.000609639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001181867 -0.021247810 -0.012968972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019073295 -0.002867046 -0.002196755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014909092 -0.019015165 -0.012730549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008841168 -0.013002874 0.004217486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010824011 -0.020326212 0.011466434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005819628 0.009169129 -0.005350247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009823380 0.009083388 -0.005511375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002818158 0.021432262 -0.003100020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012614437 0.018356819 0.012146074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004732659 0.003031423 -0.001685703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005037458 -0.007981208 -0.005246704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010567927 -0.008250751 -0.005186540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004932341 0.012122821 0.004832320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006610971 -0.020147614 -0.007003915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022389598 -0.005020416 -0.006323246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003446113 -0.005613146 0.003111325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001783403 0.007913995 -0.004155325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003869714 0.005077779 0.003214480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004848566 -0.007164741 -0.001610427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002297548 -0.007318009 -0.004817103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005315577 0.016485789 -0.002862980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002714161 -0.009041016 -0.001768964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003219809 0.006492955 -0.000992055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025667053 -0.005561143 0.009287160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002990141 0.006994729 0.001670438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059558 -0.011852035 -0.000352674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007765030 0.003636846 -0.001372623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007512304 -0.003766581 -0.002737121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425705 0.006193760 0.001261788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006832181 0.000099563 0.004822123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003090389 -0.004135646 -0.000782963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007170029 -0.000540801 0.003113548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002764423 -0.005938535 -0.000261473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007564940 0.000128232 -0.002937680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003199220 0.003441099 0.000885898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006758241 0.002152758 0.004170944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002844937 0.004405801 0.000416232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004223470 -0.003285826 0.000159931</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053631817</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013894696</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">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">-5268.94791947253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94788855107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030921465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94788716487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001386201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94837870518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000491540311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94840963914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030933963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94838785567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021783475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94841109989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023244227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94841222687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001126975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94841223486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94841223677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94841223678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94841223693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94841223682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000106</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">-5268.94841224</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.251299912474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.419020851293e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.795226927651e+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=      893452 IEndB=      893452 NGot=   402653184 MDV=   402066355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402066355 LenY=   401776373</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">
                  <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="538">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538</array>
                     <array dataType="xsd:string" dictRef="x:label" size="538">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="538">-100.765187 -100.764321 -100.751044 -100.750325 -100.746380 -100.745619 -100.736440 -100.735587 -18.776465 -18.775305 -14.095279 -14.093842 -14.050907 -14.050198 -14.017245 -14.015933 -10.033151 -10.032738 -10.031866 -10.031838 -10.030850 -10.030028 -10.027934 -10.027230 -10.026741 -10.026399 -10.022356 -10.021482 -9.989996 -9.987795 -9.987260 -9.986834 -9.973632 -9.972669 -9.956387 -9.952578 -9.945730 -9.941695 -9.935447 -9.935202 -9.929264 -9.927552 -9.925861 -9.923018 -9.904840 -9.244032 -9.243169 -9.229852 -9.229136 -9.225171 -9.224411 -9.215162 -9.214308 -7.069861 -7.068997 -7.056419 -7.056030 -7.055700 -7.055662 -7.055165 -7.054803 -7.051690 -7.050928 -7.041751 -7.041721 -7.041035 -7.040866 -7.040750 -7.040037 -7.037178 -7.036417 -7.036022 -7.035265 -7.027344 -7.026491 -7.025795 -7.024943 -0.982253 -0.981077 -0.953466 -0.947774 -0.946350 -0.896327 -0.895324 -0.879923 -0.878750 -0.851489 -0.850601 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0.931517 0.938722 0.941826 0.944480 0.945564 0.948842 0.955922 0.967097 0.979732 0.990651 0.994524 0.996701 1.010533 1.027185 1.030334 1.031953 1.049362 1.066248 1.067857 1.071997 1.074212 1.080802 1.094719 1.111202 1.114518 1.119739 1.124174 1.144224 1.146509 1.161712 1.170422 1.171981 1.179876 1.182842 1.187838 1.223994 1.225793 1.268477 1.272180 1.272700 1.294595 1.323193 1.347631 1.365509 1.401008 1.415824 1.442982 1.449962 1.493881 1.532251 1.583294 1.585335 1.701922 1.703180 5.802127 5.802890 5.803026 5.803782 5.826186 5.826996 5.837333 5.838126 5.849775 5.850556 5.850644 5.851436 5.861684 5.862546 5.867911 5.868684 5.881321 5.882133 5.892739 5.893545 5.925183 5.926154 5.980859 5.981760 8.670090 8.671314 8.817701 8.819021 8.884147 8.885124 8.930619 8.931540 22.192548 22.202788 22.294045 22.301517 22.474544 22.475866 22.491329 22.492820 22.523214 22.524544 22.530897 22.541737 22.549684 22.559944 22.566115 22.571273 22.601763 22.628370 22.637470 22.638238 22.643077 22.645335 22.646521 22.696194 22.716307 22.755429 22.764726 22.767977 22.772122 31.458542 31.473345 31.491196 31.539975 31.542387 31.594206 41.537508 41.538687 217.560284 217.561515 217.727832 217.729189 217.803129 217.804115 217.847258 217.848177</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="538">137.016785 137.016785 137.016805 137.016805 137.016811 137.016811 137.016801 137.016801 29.116527 29.116528 22.043991 22.043987 22.045396 22.044955 22.045095 22.045083 15.954346 15.955177 15.953559 15.955946 15.955615 15.955609 15.955438 15.955604 15.955407 15.955609 15.954992 15.954990 15.956507 15.951400 15.956198 15.951391 15.951093 15.951087 15.954485 15.953585 15.955145 15.954372 15.954333 15.953344 15.953982 15.953539 15.953665 15.953355 15.955655 21.398439 21.398435 21.398427 21.398423 21.398442 21.398442 21.398563 21.398563 20.479399 20.479396 20.478351 20.497049 20.478353 20.498440 20.497045 20.498431 20.478404 20.478408 20.498087 20.478424 20.498080 20.478426 20.498772 20.498762 20.497979 20.497979 20.498875 20.498869 20.497787 20.497787 20.499326 20.499325 2.473531 2.474212 2.078583 2.000956 2.000084 1.874950 1.876114 2.007882 2.007564 2.445357 2.445683 2.585977 2.586932 1.609972 2.888591 2.931980 1.691794 2.521273 2.521078 1.789473 1.868282 2.154246 2.016860 1.952234 2.198710 1.776482 2.127091 1.872066 1.820727 1.628915 1.812858 1.795006 1.932265 1.812057 1.777923 1.741827 1.681123 1.691234 1.848292 1.619502 1.636536 1.494233 1.765398 1.673253 1.478699 1.664888 1.675706 1.739525 1.900340 1.904771 2.029703 1.079161 2.062631 1.078383 2.153353 2.131508 1.459621 1.422302 1.641492 1.230862 1.228860 2.053510 1.918738 1.534533 1.622268 1.147040 1.417643 2.139384 1.711709 1.316493 1.446151 1.562624 2.312578 1.255461 2.262041 1.561988 1.575395 1.549916 1.389331 1.732213 1.864680 1.575713 1.866894 2.232147 1.992858 1.607293 1.550913 2.243852 2.310788 2.249629 2.290507 1.707747 1.962989 1.909956 2.486533 2.486867 1.739148 2.635382 2.635240 1.840123 1.900106 1.945750 1.623061 2.131475 1.532418 2.136373 1.759779 1.227911 1.701152 2.353605 2.351069 1.613887 1.983297 1.826234 1.875113 1.833774 2.763302 2.762692 1.818383 1.819103 1.511702 1.779884 2.830966 2.830136 1.613698 1.686224 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2.196001 2.323241 1.493017 2.533257 2.181294 1.524845 2.338133 2.176834 2.205992 1.580336 2.845242 2.965514 1.564043 2.780075 2.831281 2.314191 2.888766 2.636252 1.545645 3.151573 2.912138 2.618559 2.821372 2.747588 1.827951 1.762573 2.376230 2.703277 2.036053 2.831555 2.128796 2.722953 2.869654 2.960986 2.806803 2.456434 3.087618 3.171991 2.979174 2.752244 3.081819 2.728427 2.333955 3.003026 3.044347 2.788424 2.197919 2.663592 2.617911 2.471563 2.480865 2.547107 2.428628 2.924516 2.903266 2.374215 2.828383 3.109992 2.557983 3.187109 2.483463 2.777250 2.708768 3.090691 3.088115 2.681847 2.712347 2.649051 2.524629 2.372949 2.623598 2.626389 2.391202 2.597877 2.594875 2.737492 2.614874 2.711812 2.709195 2.753213 2.712803 2.491974 2.750628 2.703011 2.922309 2.762234 2.814170 2.825930 2.884653 3.005046 3.032984 2.891724 2.769827 2.828461 2.927308 2.855169 3.007149 2.924132 2.854142 2.816789 2.842568 2.850434 2.869430 2.938078 2.849398 2.756147 2.923614 2.964282 3.019150 2.958017 2.527010 2.983249 3.223428 3.271326 3.191256 2.956893 3.443830 3.474302 3.106518 3.062542 3.054391 3.218599 3.062983 3.300735 3.320087 3.281085 3.789169 3.211736 3.416843 3.336969 3.962611 2.948815 3.955025 2.757005 2.803415 2.817290 2.908781 3.813163 3.870999 3.638570 3.497456 3.927632 3.836964 4.056632 3.960294 5.185376 5.181307 16.518093 16.518133 16.524289 16.524337 16.515254 16.515279 16.573813 16.573863 16.512700 16.512728 16.522548 16.522569 16.572878 16.573035 16.511894 16.511925 16.574887 16.575040 16.585176 16.585127 16.521031 16.520990 16.494660 16.494647 34.811200 34.811295 34.890023 34.890123 34.930583 34.930629 34.935216 34.935255 57.410771 57.410440 57.410040 57.411519 57.405255 57.405276 57.411919 57.412053 57.402032 57.401814 57.411215 57.409854 57.406741 57.403157 57.404072 57.405591 57.391755 57.391984 57.393792 57.392657 57.397941 57.398958 57.398669 57.398441 57.397964 57.384862 57.387775 57.391276 57.388072 80.081534 80.069794 80.081087 80.070537 80.070838 80.041634 105.842371 105.842372 561.808032 561.808658 561.993140 561.993604 562.073923 562.074105 562.120611 562.120874</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.251299912474D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT39586.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 02:54:53 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="538">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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               <property>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            delimiter="|"
                            dictRef="x:label"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl Cl Cl Cl Cl Cl Cl Cl 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 C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.003086 0.083720 0.004032 0.084225 0.071161 0.075424 0.072048 0.076170 -0.148870 -0.148596 -0.413623 -0.405115 -0.113749 -0.117541 -0.077251 -0.112317 0.378546 0.129431 0.357845 0.379321 0.357500 0.131236 0.490076 -0.306482 -0.050656 -0.409631 0.444695 -0.306306 -0.668677 -0.050121 -0.408606 0.465591 -0.314746 -0.049877 -0.137645 -0.125098 -0.137893 -0.293163 -0.125010 -0.293622 -0.442459 -0.799469 0.162164 -0.297725 -0.327317 0.321807 0.318933 0.235439 0.340549 0.279802 0.340437 0.232958 0.247632 0.215450 0.247522 0.276119 0.258643</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">9.32523601e-02 1.89240881e-01 -1.40197606e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2370 0.4810 -0.0036</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5362</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-327.8312 -325.3778 -313.2233</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.7925 1.8947 0.1322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.6871 -3.2337 8.9208 -77.7925 1.8947 0.1322</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.8473 26.4590 113.7008 9.5259 -4.2313 40.3411 -1.7728 7.0648 39.4145 9.3135</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-137208.1437 -6917.5052 -367.4412 -2675.8185 1.9810 89.8626 79.2214 -94.8492 79.5437 -25329.5018 -22716.8233 -1201.3244 61.3345 -3.9889 435.8318</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-5268.9484122</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.237E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.753E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.2282518,-2.4041732,6.6324251,-57.8368334,1.4086757,0.0982804</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C29H12Cl8N6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0932524 0.1892409 -0.001402</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-8.29333341"
                        y3="2.91294313"
                        z3="-0.2008236">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002959 -0.000001577 0.000000596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001439 0.000004971 -0.000001448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003562 -0.000002469 -0.000001085</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,40,41,44,45,33,38,29,27,32,43,23,34,20,17,21,19,28,24,31,26,37,35,39,36,22,18,30,25,3,1,4,2,7,5,8,6,12,11,14,13,16,15,10,9/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,40.2,41.2,42.2,43.2,44.1,45.1/rA:57ClClClClClClClClO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;;s11s13s17;s17;;s20;s12s14s20;s11;s1s17;s9s13s19;s2s19;;s3s20;s23s27;s10s14s21;s4s21;s12;s23;s15s27;s5s24;s6s26s35;s7s28;s33s34;s8s31s37;s32;s32;s27;s16;s40s43;s41s43;s11;s12;s29;s33;s38;s40;s41;s42;s42;s42;s44;s45;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000038646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H12Cl8N6O2)]</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="-8.29333"
                        y3="2.91294"
                        z3="-0.20082"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-11.22492"
                        y3="-2.84558"
                        z3="-0.06441"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="8.31494"
                        y3="-3.10085"
                        z3="-0.03529"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="11.35279"
                        y3="2.60195"
                        z3="-0.17695"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-11.49331"
                        y3="2.72114"
                        z3="-0.19766"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-12.96519"
                        y3="-0.12745"
                        z3="-0.1294"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="11.51835"
                        y3="-2.9685"
                        z3="-0.03827"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="13.04243"
                        y3="-0.1474"
                        z3="-0.10857"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-8.07817"
                        y3="-3.4658"
                        z3="-0.04643"/>
                  <atom elementType="O"
                        id="a10"
                        x3="8.21774"
                        y3="3.2804"
                        z3="-0.19714"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.92262"
                        y3="0.73539"
                        z3="-0.14621"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.9852"
                        y3="-0.88007"
                        z3="-0.09181"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-6.64615"
                        y3="-1.55745"
                        z3="-0.0909"/>
                  <atom elementType="N"
                        id="a14"
                        x3="6.75117"
                        y3="1.39851"
                        z3="-0.15035"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-0.26126"
                        y3="0.56508"
                        z3="-0.13505"/>
                  <atom elementType="N"
                        id="a16"
                        x3="0.32351"
                        y3="-0.6113"
                        z3="-0.10289"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-8.35324"
                        y3="0.09875"
                        z3="-0.13263"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.8832"
                        y3="-0.23568"
                        z3="-0.12334"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-9.01066"
                        y3="-1.15916"
                        z3="-0.10271"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.42742"
                        y3="-0.28862"
                        z3="-0.10602"/>
                  <atom elementType="C"
                        id="a21"
                        x3="9.10786"
                        y3="0.95694"
                        z3="-0.13724"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.9640"
                        y3="0.0727"
                        z3="-0.11607"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.51008"
                        y3="0.59984"
                        z3="-0.14106"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-9.10415"
                        y3="1.27992"
                        z3="-0.16175"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.91226"
                        y3="-2.22672"
                        z3="-0.07599"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-10.40541"
                        y3="-1.24927"
                        z3="-0.1016"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.34851"
                        y3="1.79409"
                        z3="-0.16901"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.1562"
                        y3="-1.4835"
                        z3="-0.07574"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.75577"
                        y3="1.80538"
                        z3="-0.17119"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.02955"
                        y3="2.04458"
                        z3="-0.16586"/>
                  <atom elementType="C"
                        id="a31"
                        x3="10.50406"
                        y3="1.0212"
                        z3="-0.13822"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.57537"
                        y3="-0.71844"
                        z3="-0.09704"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.84798"
                        y3="-0.6604"
                        z3="-0.10774"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.68515"
                        y3="0.52161"
                        z3="-0.13552"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-10.52214"
                        y3="1.21098"
                        z3="-0.16079"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-11.17163"
                        y3="-0.04943"
                        z3="-0.13077"/>
                  <atom elementType="C"
                        id="a37"
                        x3="10.57529"
                        y3="-1.44082"
                        z3="-0.07659"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-2.4486"
                        y3="-0.68205"
                        z3="-0.10552"/>
                  <atom elementType="C"
                        id="a39"
                        x3="11.24796"
                        y3="-0.19261"
                        z3="-0.10767"/>
                  <atom elementType="C"
                        id="a40"
                        x3="3.9370"
                        y3="0.55657"
                        z3="-0.13196"/>
                  <atom elementType="C"
                        id="a41"
                        x3="3.79539"
                        y3="-1.9090"
                        z3="-0.0653"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-1.56437"
                        y3="3.09025"
                        z3="-0.20098"/>
                  <atom elementType="C"
                        id="a43"
                        x3="1.74822"
                        y3="-0.56323"
                        z3="-0.10301"/>
                  <atom elementType="C"
                        id="a44"
                        x3="2.53725"
                        y3="0.62417"
                        z3="-0.13458"/>
                  <atom elementType="C"
                        id="a45"
                        x3="2.39596"
                        y3="-1.82918"
                        z3="-0.06842"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.27366"
                        y3="1.70035"
                        z3="-0.17046"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.31805"
                        y3="-1.85152"
                        z3="-0.06672"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.27812"
                        y3="2.77073"
                        z3="-0.19704"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.44357"
                        y3="-1.57535"
                        z3="-0.08474"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.90779"
                        y3="-1.63251"
                        z3="-0.08033"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.55741"
                        y3="1.45552"
                        z3="-0.15611"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.28755"
                        y3="-2.88914"
                        z3="-0.03816"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.90094"
                        y3="3.13138"
                        z3="-1.08237"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.24039"
                        y3="3.96191"
                        z3="-0.22855"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.91039"
                        y3="3.18046"
                        z3="0.68391"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.02676"
                        y3="1.59113"
                        z3="-0.1610"/>
                  <atom elementType="H"
                        id="a57"
                        x3="1.77471"
                        y3="-2.72962"
                        z3="-0.04445"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
               </bondArray>
               <formula concise="C 29 H 12 Cl 8 N 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">747.9733000000008</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/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8,38-39H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,40,41,44,45,33,38,29,27,32,43,23,34,20,17,21,19,28,24,31,26,37,35,39,36,22,18,30,25,3,1,4,2,7,5,8,6,12,11,14,13,16,15,10,9/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,40.2,41.2,42.2,43.2,44.1,45.1/rA:57ClClClClClClClClO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;;s11s13s17;s17;;s20;s12s14s20;s11;s1s17;s9s13s19;s2s19;;s3s20;s23s27;s10s14s21;s4s21;s12;s23;s15s27;s5s24;s6s26s35;s7s28;s33s34;s8s31s37;s32;s32;s27;s16;s40s43;s41s43;s11;s12;s29;s33;s38;s40;s41;s42;s42;s42;s44;s45;/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-18548.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=000038646-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">000038646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 35 35 35 35 35 35 35 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">3 3 3 3 3 3 3 3 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000095 0.000021 0.010891 0.002820</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">-3.179683e-07</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">5874.7331719309</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">538</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">538</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">190</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C29H12Cl8N6O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="8.350986"
                                 y3="-2.779119"
                                 z3="0.000763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="11.175822"
                                 y3="3.034121"
                                 z3="-0.003101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-8.365446"
                                 y3="2.929528"
                                 z3="0.001655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-11.297546"
                                 y3="-2.830102"
                                 z3="-0.001198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="11.546877"
                                 y3="-2.5283"
                                 z3="0.002116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="12.965952"
                                 y3="0.347776"
                                 z3="0.000999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-11.565875"
                                 y3="2.738073"
                                 z3="-0.000982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="-13.037635"
                                 y3="-0.111541"
                                 z3="-0.002645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="8.018161"
                                 y3="3.596438"
                                 z3="-0.003428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-8.150509"
                                 y3="-3.450893"
                                 z3="-0.001649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.940491"
                                 y3="-0.644986"
                                 z3="-0.000877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.995127"
                                 y3="0.751378"
                                 z3="0.002426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.621591"
                                 y3="1.661474"
                                 z3="-0.001835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-6.718912"
                                 y3="-1.541694"
                                 z3="-0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="0.276942"
                                 y3="-0.578913"
                                 z3="0.000833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-0.329435"
                                 y3="0.586912"
                                 z3="0.003248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.358952"
                                 y3="0.036529"
                                 z3="-0.000867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.882989"
                                 y3="0.343909"
                                 z3="-0.001234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="8.993054"
                                 y3="1.306704"
                                 z3="-0.001574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-8.426019"
                                 y3="0.114812"
                                 z3="0.000657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-9.083351"
                                 y3="-1.143479"
                                 z3="-0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.956171"
                                 y3="-0.219586"
                                 z3="0.000928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.525694"
                                 y3="-0.535429"
                                 z3="-0.000397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="9.131534"
                                 y3="-1.130944"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.875137"
                                 y3="2.354154"
                                 z3="-0.002368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="10.385907"
                                 y3="1.42253"
                                 z3="-0.001411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.38652"
                                 y3="-1.769682"
                                 z3="-0.000686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-9.176726"
                                 y3="1.296425"
                                 z3="0.000591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.79376"
                                 y3="-1.75506"
                                 z3="-0.001288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.985156"
                                 y3="-2.211414"
                                 z3="-0.000882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-10.47813"
                                 y3="-1.233486"
                                 z3="-0.000935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.582552"
                                 y3="0.615712"
                                 z3="0.002509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.840448"
                                 y3="0.712818"
                                 z3="0.001018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.69979"
                                 y3="-0.509208"
                                 z3="0.000597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="10.548006"
                                 y3="-1.035857"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="11.174133"
                                 y3="0.236677"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-10.594784"
                                 y3="1.227562"
                                 z3="-0.000505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="2.440906"
                                 y3="0.708699"
                                 z3="0.001412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-11.2443"
                                 y3="-0.03323"
                                 z3="-0.001212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-3.920758"
                                 y3="-0.647785"
                                 z3="-0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-3.824676"
                                 y3="1.820875"
                                 z3="0.00541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="1.62644"
                                 y3="-3.08048"
                                 z3="-0.001195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-1.75302"
                                 y3="0.512581"
                                 z3="0.002999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-2.519998"
                                 y3="-0.689589"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-2.424011"
                                 y3="1.766832"
                                 z3="0.005564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.309279"
                                 y3="-1.603614"
                                 z3="-0.000843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.34585"
                                 y3="1.716851"
                                 z3="0.003092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.333834"
                                 y3="-2.710948"
                                 z3="-0.002683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.419045"
                                 y3="1.638889"
                                 z3="0.001847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.882646"
                                 y3="1.649354"
                                 z3="0.002509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.524475"
                                 y3="-1.558342"
                                 z3="-0.002554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.334847"
                                 y3="2.792137"
                                 z3="0.007753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.965096"
                                 y3="-3.15569"
                                 z3="-0.881904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.318431"
                                 y3="-3.939932"
                                 z3="-0.006499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.973007"
                                 y3="-3.160759"
                                 z3="0.885057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.991752"
                                 y3="-1.647326"
                                 z3="-0.001747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.819487"
                                 y3="2.678892"
                                 z3="0.007746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a41" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a50" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a51" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a52" order="S"/>
                           <bond atomRefs2="a42 a55" order="S"/>
                           <bond atomRefs2="a42 a53" order="S"/>
                           <bond atomRefs2="a42 a54" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a44 a56" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 29 H 12 Cl 8 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">747.9733000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8,38-39H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,40,41,44,45,33,38,29,27,32,43,23,34,20,17,21,19,28,24,31,26,37,35,39,36,22,18,30,25,3,1,4,2,7,5,8,6,12,11,14,13,16,15,10,9/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,40.2,41.2,42.2,43.2,44.1,45.1/rA:57ClClClClClClClClO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;;s11s13s17;s17;;s20;s12s14s20;s11;s1s17;s9s13s19;s2s19;;s3s20;s23s27;s10s14s21;s4s21;s12;s23;s15s27;s5s24;s6s26s35;s7s28;s33s34;s8s31s37;s32;s32;s27;s16;s40s43;s41s43;s11;s12;s29;s33;s38;s40;s41;s42;s42;s42;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1800389 0.0087704 0.0083635</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= 53301 NPrTT= 264874 LenC2= 26266 LenP2D= 75847.</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= 538 RedAO= T EigKep= 1.83D-04 NBF= 538</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538</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= 386 386 389 389 389 MxSgAt= 57 MxSgA2= 57.</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">-5268.26251506087</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5266.29413000831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.968385052562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.21148061844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.917350610132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.81133427405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.599853655611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.84956976695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038235492892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94060824295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091038476006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94411319216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003504949207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94739206443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003278872271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94780437373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412309299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94788311008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078736350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94790654410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023434022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94790369279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002851310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94836939952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000465706729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94840423813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034838613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94839558138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008656752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94840505642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009475043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94840538227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94840540183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94840540346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94840540343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94840540358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5268.94840540356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-5268.94840540</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.251299902733e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.419020822509e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.795226745023e+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=      894316 IEndB=      894316 NGot=   402653184 MDV=   402065491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402065491 LenY=   401775509</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 402652072 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= 400000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">173 vectors produced by pass 0 Test12= 6.61D-14 1.00D-09 XBig12= 8.09D+03 8.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 173 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">172 vectors produced by pass 1 Test12= 6.61D-14 1.00D-09 XBig12= 1.03D+03 7.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">172 vectors produced by pass 2 Test12= 6.61D-14 1.00D-09 XBig12= 7.00D+00 2.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">172 vectors produced by pass 3 Test12= 6.61D-14 1.00D-09 XBig12= 1.30D-02 7.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 4 Test12= 6.61D-14 1.00D-09 XBig12= 8.97D-06 1.81D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 5 Test12= 6.61D-14 1.00D-09 XBig12= 1.85D-09 2.80D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.61D-14 1.00D-09 XBig12= 3.32D-13 3.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 6.61D-14 1.00D-09 XBig12= 2.07D-15 5.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 937 with 174 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 785.33 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">1663.540 61.664 534.661 0.025 0.063 157.776</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2610.028 210.8871413 .389 -0.017 0.267 242.791</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">PT23018.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 04:32:39 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="190">-100.76519 -100.76432 -100.75104 -100.75033 -100.74638 -100.74562 -100.73644 -100.73558 -18.77647 -18.77531 -14.09528 -14.09384 -14.05091 -14.05020 -14.01725 -14.01593 -10.03315 -10.03274 -10.03187 -10.03184 -10.03085 -10.03003 -10.02793 -10.02723 -10.02674 -10.02640 -10.02236 -10.02148 -9.99000 -9.98780 -9.98726 -9.98684 -9.97363 -9.97267 -9.95639 -9.95258 -9.94573 -9.94170 -9.93545 -9.93520 -9.92926 -9.92755 -9.92586 -9.92302 -9.90484 -9.24403 -9.24317 -9.22985 -9.22914 -9.22517 -9.22441 -9.21516 -9.21431 -7.06986 -7.06900 -7.05642 -7.05603 -7.05570 -7.05566 -7.05516 -7.05480 -7.05169 -7.05093 -7.04175 -7.04172 -7.04104 -7.04086 -7.04075 -7.04004 -7.03718 -7.03642 -7.03602 -7.03527 -7.02734 -7.02649 -7.02579 -7.02494 -0.98225 -0.98108 -0.95347 -0.94777 -0.94635 -0.89633 -0.89532 -0.87992 -0.87875 -0.85149 -0.85060 -0.82962 -0.82877 -0.81602 -0.80612 -0.80516 -0.79945 -0.79144 -0.79054 -0.75343 -0.72811 -0.72402 -0.72111 -0.71606 -0.71070 -0.70766 -0.70105 -0.67453 -0.64202 -0.64139 -0.62549 -0.61464 -0.60868 -0.60204 -0.59807 -0.59186 -0.56786 -0.55626 -0.55265 -0.53550 -0.53041 -0.51898 -0.51671 -0.51614 -0.50815 -0.49990 -0.49491 -0.48142 -0.46748 -0.46580 -0.45059 -0.44902 -0.44844 -0.44793 -0.44569 -0.44455 -0.44072 -0.43027 -0.41659 -0.41610 -0.41526 -0.41404 -0.41311 -0.40590 -0.40280 -0.40211 -0.40167 -0.39731 -0.39317 -0.38969 -0.38456 -0.38407 -0.37732 -0.37727 -0.37568 -0.37191 -0.36904 -0.36792 -0.34843 -0.34354 -0.34234 -0.34105 -0.34048 -0.33685 -0.33298 -0.32926 -0.32462 -0.32196 -0.32123 -0.32088 -0.32038 -0.31917 -0.31363 -0.30667 -0.30356 -0.30276 -0.28872 -0.28452 -0.28373 -0.27404 -0.26161 -0.26005 -0.25727 -0.25654 -0.25598 -0.25500 -0.25379 -0.24550 -0.23743 -0.22947 -0.22829 -0.20993 -0.19273</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="348">-0.15368 -0.14505 -0.12369 -0.10674 -0.10602 -0.10561 -0.10459 -0.06474 -0.06336 -0.06289 -0.06214 -0.05988 -0.05530 -0.03615 -0.02091 -0.02019 -0.01712 -0.00964 -0.00889 0.01782 0.02003 0.03733 0.03805 0.06390 0.06493 0.06934 0.07579 0.08381 0.08594 0.09347 0.11469 0.11820 0.11986 0.12571 0.12790 0.12891 0.13681 0.14014 0.14310 0.14382 0.14663 0.15158 0.15263 0.15608 0.16370 0.16406 0.17118 0.17668 0.18094 0.18497 0.18761 0.18991 0.19798 0.20189 0.20657 0.21192 0.21215 0.21315 0.21572 0.22210 0.23193 0.23276 0.23299 0.24110 0.24270 0.24943 0.25041 0.25699 0.26353 0.26431 0.26486 0.26731 0.27201 0.27428 0.27518 0.27707 0.28129 0.28514 0.28525 0.28959 0.29877 0.30146 0.30472 0.30696 0.30885 0.31185 0.31208 0.31607 0.31911 0.32011 0.32284 0.32398 0.33046 0.33252 0.33391 0.34014 0.34037 0.34258 0.34404 0.34651 0.34847 0.35260 0.35296 0.35617 0.35796 0.36402 0.36413 0.36748 0.36843 0.37390 0.37461 0.37947 0.38331 0.38733 0.38820 0.39086 0.39320 0.39342 0.39657 0.40383 0.40724 0.40749 0.40858 0.41086 0.41231 0.41268 0.41486 0.42119 0.43496 0.44952 0.45769 0.46024 0.46826 0.47061 0.47775 0.47873 0.48271 0.48429 0.48482 0.48594 0.49010 0.49165 0.49300 0.49961 0.50754 0.51700 0.51970 0.52153 0.53679 0.54167 0.54285 0.55561 0.55713 0.56336 0.56689 0.57582 0.58234 0.58614 0.59277 0.59306 0.59796 0.60194 0.60499 0.60544 0.60820 0.61285 0.61601 0.62301 0.62402 0.62840 0.63293 0.63617 0.63819 0.64207 0.64733 0.65756 0.66155 0.66288 0.66446 0.67009 0.67637 0.68525 0.68532 0.68605 0.68663 0.70390 0.71085 0.71208 0.71288 0.72424 0.72659 0.72810 0.73686 0.74450 0.75668 0.76296 0.76780 0.77347 0.77489 0.78701 0.79260 0.81093 0.81262 0.81796 0.82986 0.84697 0.84959 0.85715 0.87054 0.87739 0.88665 0.89281 0.89820 0.91131 0.91697 0.92057 0.92276 0.93152 0.93873 0.94183 0.94448 0.94556 0.94885 0.95593 0.96710 0.97973 0.99065 0.99452 0.99670 1.01053 1.02718 1.03032 1.03195 1.04937 1.06625 1.06786 1.07200 1.07421 1.08080 1.09472 1.11120 1.11451 1.11975 1.12418 1.14422 1.14651 1.16171 1.17043 1.17199 1.17988 1.18284 1.18784 1.22400 1.22580 1.26848 1.27218 1.27271 1.29460 1.32320 1.34763 1.36551 1.40100 1.41582 1.44298 1.44996 1.49387 1.53225 1.58328 1.58533 1.70193 1.70319 5.80213 5.80289 5.80303 5.80378 5.82619 5.82700 5.83733 5.83812 5.84978 5.85056 5.85065 5.85144 5.86169 5.86254 5.86791 5.86868 5.88132 5.88213 5.89274 5.89355 5.92519 5.92616 5.98086 5.98176 8.67009 8.67131 8.81770 8.81902 8.88415 8.88513 8.93062 8.93154 22.19255 22.20279 22.29404 22.30152 22.47454 22.47586 22.49133 22.49282 22.52321 22.52454 22.53090 22.54174 22.54968 22.55994 22.56611 22.57127 22.60176 22.62837 22.63747 22.63824 22.64308 22.64533 22.64652 22.69619 22.71631 22.75543 22.76472 22.76798 22.77212 31.45854 31.47335 31.49119 31.53997 31.54239 31.59420 41.53751 41.53869 217.56028 217.56151 217.72783 217.72919 217.80313 217.80412 217.84726 217.84818</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl Cl Cl Cl Cl Cl Cl Cl 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 C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">0.003085 0.083689 0.004035 0.084197 0.071150 0.075438 0.072034 0.076185 -0.148879 -0.148609 -0.413627 -0.405110 -0.113727 -0.117533 -0.077268 -0.112317 0.378542 0.129423 0.357767 0.379336 0.357435 0.131251 0.490047 -0.306505 -0.050642 -0.409498 0.444692 -0.306344 -0.668669 -0.050116 -0.408508 0.465568 -0.314703 -0.049885 -0.137563 -0.125188 -0.137796 -0.293194 -0.125093 -0.293619 -0.442450 -0.799456 0.162180 -0.297736 -0.327309 0.321803 0.318926 0.235442 0.340545 0.279814 0.340435 0.232958 0.247631 0.215454 0.247519 0.276118 0.258647</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl Cl Cl Cl Cl Cl Cl 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 C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.003085 0.083689 0.004035 0.084197 0.071150 0.075438 0.072034 0.076185 -0.148879 -0.148609 -0.091824 -0.086184 -0.113727 -0.117533 -0.077268 -0.112317 0.378542 0.129423 0.357767 0.379336 0.357435 0.131251 0.490047 -0.306505 -0.050642 -0.409498 0.444692 -0.306344 -0.433227 -0.050116 -0.408508 0.465568 0.025842 -0.049885 -0.137563 -0.125188 -0.137796 -0.013381 -0.125093 0.046816 -0.209492 -0.088852 0.162180 -0.021617 -0.068662</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00011</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.97527353e-02 -1.90912677e-01 3.20243645e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66353996e+03 6.16636192e+01 5.34661421e+02 2.54897937e-02 6.34307168e-02 1.57776123e+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">-3.1688 -1.4662 -0.8265 -0.0027 0.0014 3.5280 5.8352 7.9823 12.7913</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">5.8349 7.9768 12.7857 17.1145 28.6828 34.6033 39.7252 49.1250 56.5708 63.2855 64.4540 65.7945 70.8407 73.3917 78.9579 87.9537 100.0175 106.8598 140.8850 149.1927 158.9660 168.1076 178.8519 179.4577 181.6386 192.5118 202.1620 205.7245 206.2464 213.3054 215.8226 218.5450 221.1425 231.5077 235.3341 251.4460 265.4864 281.2398 300.2091 302.1757 308.2765 310.9687 325.1810 332.6636 336.5529 340.7294 345.1325 346.3268 371.3159 404.1537 415.9824 421.4388 436.3058 458.5401 471.3190 491.3016 517.8539 521.2573 546.2566 551.9384 562.4791 567.5480 588.5628 590.9250 592.3449 602.4031 615.0654 619.0651 647.6863 658.3955 684.3771 685.0448 688.7610 693.9961 696.4250 697.1894 717.4437 718.5677 723.1748 731.3132 735.4681 744.2470 745.8819 762.1393 775.2040 775.7138 781.6119 798.2399 835.0824 839.1127 857.0425 858.1983 875.2798 886.6370 889.2286 892.1328 893.7550 896.9460 937.6903 967.8415 997.1751 1003.0979 1023.1358 1025.4902 1046.4989 1062.1370 1069.1571 1074.5428 1075.9328 1104.7028 1120.3725 1153.1951 1159.8796 1164.0416 1183.3857 1193.3567 1220.1541 1225.4444 1239.1488 1251.2268 1265.8849 1303.6111 1305.4516 1316.9122 1319.5204 1328.7853 1335.1806 1336.5752 1371.7832 1378.3172 1387.1667 1390.5122 1401.7607 1423.7147 1438.0712 1456.6034 1471.7995 1483.2090 1487.5534 1521.4465 1524.6367 1540.1621 1547.1457 1560.0692 1560.6263 1564.8555 1565.3864 1592.4721 1596.8393 1612.6242 1615.8255 1653.0360 1653.2127 2994.4386 3080.6630 3094.1323 3112.9713 3122.6060 3162.3548 3163.3178 3169.2979 3177.7058 3179.7710 3449.6440 3450.3712</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">11.6081 18.0215 12.9920 12.0540 7.1397 7.4633 13.2782 5.0489 11.2782 16.2412 19.0420 9.8620 9.3144 16.0166 20.7928 7.1183 1.3164 4.2039 11.3325 9.8488 9.6983 11.9186 8.7510 10.9314 11.5199 4.5096 20.4977 27.0317 19.5696 10.8453 23.1028 16.8664 15.3354 6.3978 7.4840 4.8897 7.9093 6.8931 11.7284 12.0652 18.1965 18.6269 16.9497 10.1583 15.3311 10.8211 23.1492 17.3769 6.2173 4.0384 5.1781 3.4575 13.6613 3.1788 7.6925 6.9269 7.9739 10.2777 2.8650 8.1226 6.1480 12.1331 10.9309 9.9402 11.5795 3.0823 9.2278 7.9420 8.9992 8.4865 5.2344 6.1945 11.5743 11.1334 13.3317 13.4517 7.9487 2.3017 4.2278 3.2135 1.7528 2.8844 9.1767 3.2544 10.5939 10.9544 6.9788 6.3414 1.3720 6.1560 12.2989 11.1587 1.4014 1.4684 9.0144 1.5423 10.7599 7.5218 3.6362 1.3774 2.7342 1.6659 1.3188 1.3083 1.5723 8.9610 6.7911 10.6928 10.4037 2.8175 1.3335 1.5993 2.9610 6.7788 2.4546 1.7949 5.2486 5.2429 2.9418 1.9926 2.6945 1.9236 2.1216 8.9662 4.8251 6.4890 10.6658 9.9582 6.3355 8.6104 9.2031 8.1041 1.2922 2.4984 4.2429 1.0462 2.1184 1.6875 2.4207 2.6084 2.7336 6.7913 7.5953 10.7374 10.1418 11.3579 11.4669 3.0056 2.7271 5.0618 5.0817 12.5542 12.5514 1.0364 1.0968 1.1007 1.0914 1.0902 1.0897 1.0892 1.0949 1.0969 1.0974 1.0770 1.0770</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0002 0.0007 0.0013 0.0021 0.0035 0.0053 0.0123 0.0072 0.0213 0.0383 0.0466 0.0252 0.0275 0.0508 0.0764 0.0324 0.0078 0.0283 0.1325 0.1292 0.1444 0.1984 0.1649 0.2074 0.2239 0.0985 0.4936 0.6741 0.4905 0.2907 0.6340 0.4746 0.4419 0.2020 0.2442 0.1821 0.3285 0.3212 0.6228 0.6491 1.0189 1.0613 1.0560 0.6623 1.0231 0.7402 1.6246 1.2280 0.5051 0.3886 0.5279 0.3618 1.5322 0.3938 1.0068 0.9851 1.2599 1.6453 0.5037 1.4579 1.1460 2.3026 2.2310 2.0451 2.3938 0.6590 2.0568 1.7933 2.2242 2.1675 1.4445 1.7128 3.2350 3.1593 3.8096 3.8524 2.4106 0.7002 1.3027 1.0126 0.5586 0.9413 3.0080 1.1138 3.7509 3.8837 2.5120 2.3807 0.5637 2.5538 5.3226 4.8421 0.6326 0.6801 4.1996 0.7232 5.0640 3.5654 1.8837 0.7602 1.6019 0.9876 0.8134 0.8106 1.0145 5.9562 4.5738 7.2743 7.0959 2.0258 0.9862 1.2531 2.3470 5.4118 2.0253 1.5060 4.6039 4.6388 2.6614 1.8379 2.5440 1.9260 2.1302 9.1617 4.9498 6.7505 11.2027 10.4814 7.0243 9.6376 10.4338 9.2322 1.4960 2.9838 5.1698 1.3079 2.7037 2.1872 3.1560 3.5574 3.7438 9.4915 10.7117 15.3970 14.5533 16.3869 16.5553 4.4908 4.0970 7.7558 7.8171 20.2118 20.2115 5.4752 6.1330 6.2085 6.2317 6.2632 6.4208 6.4215 6.4796 6.5261 6.5376 7.5515 7.5543</array>
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                        x3="3.9370"
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                        x3="3.795389"
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                        x3="-1.564373"
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                        x3="2.53725"
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                        y3="1.591127"
                        z3="-0.160999"/>
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                        id="a57"
                        x3="1.774712"
                        y3="-2.729615"
                        z3="-0.044449"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">747.9733000000008</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H12Cl8N6O2/c1-9-8-12(39-27-15-17(29(45)41-27)21(33)25(37)23(35)19(15)31)6-7-13(9)43-42-11-4-2-10(3-5-11)38-26-14-16(28(44)40-26)20(32)24(36)22(34)18(14)30/h2-8,38-39H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,40,41,44,45,33,38,29,27,32,43,23,34,20,17,21,19,28,24,31,26,37,35,39,36,22,18,30,25,3,1,4,2,7,5,8,6,12,11,14,13,16,15,10,9/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,40.2,41.2,42.2,43.2,44.1,45.1/rA:57ClClClClClClClClO1O1NNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;;s11s13s17;s17;;s20;s12s14s20;s11;s1s17;s9s13s19;s2s19;;s3s20;s23s27;s10s14s21;s4s21;s12;s23;s15s27;s5s24;s6s26s35;s7s28;s33s34;s8s31s37;s32;s32;s27;s16;s40s43;s41s43;s11;s12;s29;s33;s38;s40;s41;s42;s42;s42;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
