<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063294</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-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="-9.9206"
                        y3="-0.5481"
                        z3="0.0944"/>
                  <atom elementType="O" id="a2" x3="4.9082" y3="1.7519" z3="0.3633"/>
                  <atom elementType="N" id="a3" x3="2.9279" y3="0.5091" z3="0.0721"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.0872"
                        y3="-1.8594"
                        z3="-0.1985"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.2405"
                        y3="-1.5049"
                        z3="-0.0761"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.2086"
                        y3="5.1766"
                        z3="-0.1659"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.3749"
                        y3="-0.7787"
                        z3="-0.0992"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.1263"
                        y3="-0.5541"
                        z3="0.1465"/>
                  <atom elementType="C" id="a9" x3="4.3194" y3="0.6818" z3="0.2276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1255"
                        y3="1.7036"
                        z3="0.0114"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.4783"
                        y3="-1.7662"
                        z3="-0.0919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9043"
                        y3="-0.9684"
                        z3="-0.0930"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.5195"
                        y3="-0.5032"
                        z3="0.2760"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5450"
                        y3="2.1992"
                        z3="1.1716"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9425"
                        y3="2.3450"
                        z3="-1.2068"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.2432"
                        y3="-2.9342"
                        z3="-0.1982"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.2389"
                        y3="-1.1555"
                        z3="1.1136"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2036"
                        y3="-0.9584"
                        z3="-1.2940"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.2691"
                        y3="-1.6739"
                        z3="0.1686"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.6319"
                        y3="-2.8889"
                        z3="-0.0697"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.7681"
                        y3="3.3562"
                        z3="1.1127"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.1655"
                        y3="3.5020"
                        z3="-1.2658"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.1444"
                        y3="-1.3347"
                        z3="1.1192"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.1797"
                        y3="-1.1378"
                        z3="-1.2885"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.8537"
                        y3="-1.3259"
                        z3="-0.0819"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.5783"
                        y3="4.0075"
                        z3="-0.1060"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.9573"
                        y3="-0.4272"
                        z3="0.0221"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.4296"
                        y3="-0.4578"
                        z3="0.0401"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.1316"
                        y3="0.7321"
                        z3="0.1487"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.0855"
                        y3="-1.6749"
                        z3="-0.0529"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.5260"
                        y3="0.7040"
                        z3="0.1649"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.4799"
                        y3="-1.7030"
                        z3="-0.0367"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-8.2002"
                        y3="-0.5136"
                        z3="0.0723"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.0373"
                        y3="0.4345"
                        z3="0.4575"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.6893"
                        y3="1.6998"
                        z3="2.1258"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.3955"
                        y3="1.9575"
                        z3="-2.1153"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.7584"
                        y3="-3.8908"
                        z3="-0.3784"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.7832"
                        y3="-1.1643"
                        z3="2.0541"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.7203"
                        y3="-0.8127"
                        z3="-2.2388"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.3499"
                        y3="-1.6378"
                        z3="0.2687"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.2149"
                        y3="-3.8014"
                        z3="-0.1535"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.3158"
                        y3="3.7401"
                        z3="2.0235"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.0247"
                        y3="3.9999"
                        z3="-2.2217"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.6604"
                        y3="-1.4810"
                        z3="2.0646"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.7233"
                        y3="-1.1296"
                        z3="-2.2297"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.3451"
                        y3="5.6502"
                        z3="-1.0490"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.6332"
                        y3="5.5445"
                        z3="0.6750"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.4824"
                        y3="0.5697"
                        z3="0.0967"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.6177"
                        y3="1.6865"
                        z3="0.2214"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.5487"
                        y3="-2.6152"
                        z3="-0.1387"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.0743"
                        y3="1.6388"
                        z3="0.2505"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.9922"
                        y3="-2.6590"
                        z3="-0.1095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <formula concise="C 27 H 19 Cl 1 N 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.76809999999966</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/C27H19ClN4O/c28-20-9-5-18(6-10-20)17-30-22-13-7-19(8-14-22)26-31-25-4-2-1-3-24(25)27(33)32(26)23-15-11-21(29)12-16-23/h1-17H,29H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,16,29,30,17,18,31,32,21,22,23,24,14,15,27,28,12,33,26,25,10,8,11,7,9,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:52ClO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s2s3s8;s3;s4s8;s7;s8;s10;s10;s11;s12;s12;s13;s16s19;s14;s15;s17;s18;s5s23s24;s6s21s22;s5;s27;s28;s28;s29;s30;s1s31s32;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s6;s6;s27;s29;s30;s31;s32;/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-17873.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=000063294.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000063294</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 27 27 28 28 29 29 30 30 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">33 9 7 9 10 7 11 25 27 26 46 47 12 9 11 13 14 15 16 17 18 19 34 21 35 22 36 20 37 23 38 24 39 20 40 41 26 42 26 43 25 44 25 45 28 48 29 30 31 49 32 50 33 51 33 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7209 1.2289 1.4119 1.4108 1.4403 1.2981 1.3983 1.3983 1.298 1.4105 1.0113 1.0113 1.4828 1.4782 1.395 1.4001 1.3888 1.3888 1.4002 1.3906 1.3905 1.3943 1.0864 1.3949 1.0866 1.3949 1.0866 1.3954 1.0875 1.3949 1.0867 1.3949 1.0867 1.3925 1.086 1.0861 1.3948 1.087 1.3948 1.087 1.3949 1.0869 1.3948 1.0869 1.4727 1.1068 1.3858 1.3857 1.3948 1.0864 1.3948 1.0861 1.3949 1.0871 1.3948 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">7 7 9 7 25 26 26 46 3 3 4 9 9 11 2 2 3 3 3 14 4 4 8 7 7 17 8 8 19 10 10 21 10 10 22 11 11 20 12 12 23 12 12 24 13 13 20 16 16 19 14 14 26 15 15 26 17 17 25 18 18 25 5 5 23 6 6 21 5 5 28 27 27 29 28 28 31 28 28 32 29 29 33 30 30 33 1 1 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">9 10 10 11 27 46 47 47 4 12 12 11 13 13 3 8 8 14 15 15 8 16 16 17 18 18 19 34 34 21 35 35 22 36 36 20 37 37 23 38 38 24 39 39 20 40 40 19 41 41 26 42 42 26 43 43 25 44 44 25 45 45 23 24 24 21 22 22 28 48 48 29 30 30 31 49 49 32 50 50 33 51 51 33 52 52 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">120.7527 122.217 116.9124 118.9844 116.2127 120.0342 120.0287 119.9365 123.6199 120.3058 115.9771 118.8347 120.5101 120.6388 126.2526 118.2003 115.4681 119.5798 119.5638 120.8563 122.2141 118.8213 118.9486 119.6974 119.6858 120.6168 119.8229 121.4043 118.7726 119.5735 120.9371 119.4893 119.5736 120.9126 119.5138 120.6366 120.1869 119.176 119.6904 120.8235 119.4861 119.6962 120.818 119.4858 119.9863 120.0022 120.0114 119.9667 119.9899 120.0434 120.0002 119.2964 120.7033 119.9952 119.2935 120.7114 120.0 119.444 120.556 119.9968 119.4445 120.5587 119.9946 120.0057 119.9998 120.003 119.9957 120.0012 122.3937 121.0639 116.5424 119.31 119.3816 121.3084 119.3431 121.3278 119.3291 119.3485 122.1245 118.5271 120.0017 119.1973 120.801 120.0011 119.2149 120.784 119.9902 120.0126 119.9972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">9 9 10 10 7 7 10 10 7 7 9 9 11 11 7 7 27 27 25 25 46 46 47 47 3 3 4 4 11 11 13 13 9 9 13 13 9 9 11 11 3 3 15 15 3 3 14 14 4 4 8 8 7 7 18 18 7 7 17 17 8 8 34 34 10 10 35 35 10 10 36 36 11 11 37 37 12 12 38 38 12 12 39 39 13 13 40 40 14 14 42 42 15 15 43 43 17 17 44 44 18 18 45 45 5 5 48 48 27 27 30 30 27 27 29 29 28 28 49 49 28 28 50 50 29 29 51 51 30 30 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">7 7 7 7 9 9 9 9 10 10 10 10 7 7 11 11 25 25 27 27 26 26 26 26 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 20 20 20 20 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">4 12 4 12 2 8 2 8 14 15 14 15 3 12 8 16 23 24 28 48 21 22 21 22 17 18 17 18 2 3 2 3 4 16 4 16 19 34 19 34 21 35 21 35 22 36 22 36 20 37 20 37 23 38 23 38 24 39 24 39 20 40 20 40 26 42 26 42 26 43 26 43 19 41 19 41 25 44 25 44 25 45 25 45 16 41 16 41 6 22 6 22 6 21 6 21 5 24 5 24 5 23 5 23 29 30 29 30 31 49 31 49 32 50 32 50 33 51 33 51 33 52 33 52 1 32 1 32 1 31 1 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-3.8844 172.3847 172.0458 -11.6851 178.8741 2.182 2.7352 -173.957 89.9968 -90.012 -93.9253 86.0659 2.0066 -174.4106 1.4097 179.9374 90.0057 -89.958 179.9482 -0.0284 179.8848 -0.1807 0.1771 -179.8885 -86.5497 93.4922 89.9947 -89.9634 -176.0052 0.9683 2.5317 179.5052 -2.8517 178.6224 178.6133 0.0874 -178.6289 1.2234 -0.1185 179.7338 179.9889 0.1415 -0.0021 -179.8496 -179.9936 0.0673 -0.0025 -179.9416 -178.6531 1.0882 -0.0766 179.6647 -179.9635 0.0181 -0.0058 179.9758 179.9538 -0.0274 -0.0039 -179.9851 0.1375 -179.9917 -179.7187 0.1522 0.0079 179.9947 179.8577 -0.1556 0.0013 -179.9565 179.9413 -0.0165 0.097 179.9685 -179.6469 0.2246 0.0103 179.9764 -179.9716 -0.0055 0.0092 -179.979 179.9906 0.0025 -0.127 -179.9984 -179.9978 0.1308 179.9253 -0.0091 -0.0612 -179.9956 -179.93 0.0045 0.0272 179.9617 -179.9687 -0.0051 0.0656 -179.9708 179.9589 -0.0047 -0.053 179.9833 179.9328 -0.1185 -0.0896 179.859 179.9568 -0.0381 0.0091 -179.9857 -179.9567 0.039 -0.0091 179.9865 0.0004 179.9804 179.9954 -0.0246 -0.0004 -179.9827 -179.9963 0.0214 179.9196 -0.0098 -0.0601 -179.9895 -179.9196 0.0098 0.0624 179.9918</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">287</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 28920 NPrTT= 148989 LenC2= 21302 LenP2D= 64390.</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= 376 RedAO= T EigKep= 4.62D-04 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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 25 out of a maximum of 287</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00496 0.00880 0.00961 0.01130 0.01350 0.01508 0.01548 0.01581 0.01692 0.01784 0.01898 0.01908 0.01966 0.02002 0.02070 0.02115 0.02120 0.02125 0.02130 0.02139 0.02154 0.02155 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02165 0.02166 0.02171 0.02173 0.02177 0.02183 0.02185 0.02193 0.02200 0.02206 0.02210 0.02222 0.02229 0.02247 0.02274 0.02317 0.02558 0.03231 0.03332 0.04114 0.04439 0.13812 0.15606 0.15875 0.15955 0.15974 0.15996 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16008 0.16012 0.16022 0.16054 0.16229 0.18288 0.21766 0.21871 0.22005 0.22024 0.22155 0.22217 0.22602 0.22928 0.22988 0.23219 0.23598 0.24051 0.24185 0.24464 0.24674 0.24849 0.24884 0.24923 0.24998 0.25005 0.25079 0.25239 0.25955 0.26653 0.28851 0.33029 0.33707 0.34475 0.34961 0.35100 0.35123 0.35150 0.35157 0.35166 0.35174 0.35186 0.35200 0.35204 0.35211 0.35233 0.35256 0.35263 0.35269 0.35282 0.35904 0.37009 0.38832 0.40603 0.41459 0.41987 0.42218 0.42279 0.42370 0.42543 0.42891 0.43088 0.43692 0.44565 0.45450 0.45727 0.45752 0.45876 0.45980 0.46112 0.46323 0.46434 0.46472 0.46492 0.46565 0.46637 0.46797 0.47074 0.47207 0.47386 0.47735 0.47842 0.51678 0.61250 0.66113 0.69564 0.87368</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.86413582D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00245137 0.00000240 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000097 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="277">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000191 0.000028 0.009922 0.002452</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">-5.673326e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 27 27 28 28 29 29 30 30 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">33 9 7 9 10 7 11 25 27 26 46 47 12 9 11 13 14 15 16 17 18 19 34 21 35 22 36 20 37 23 38 24 39 20 40 41 26 42 26 43 25 44 25 45 28 48 29 30 31 49 32 50 33 51 33 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.8217 1.2639 1.4204 1.4506 1.4562 1.3312 1.3991 1.4166 1.3112 1.3944 1.0157 1.0157 1.4919 1.4726 1.4305 1.4195 1.4135 1.4139 1.4242 1.4216 1.4226 1.4045 1.0948 1.4056 1.0932 1.4058 1.0952 1.4038 1.0941 1.4054 1.0932 1.4037 1.0937 1.4251 1.0951 1.0957 1.4266 1.0965 1.4261 1.0965 1.4266 1.096 1.4226 1.0943 1.4713 1.111 1.4217 1.4241 1.4106 1.0969 1.4069 1.0944 1.4088 1.0935 1.4126 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">7 7 9 7 25 26 26 46 3 3 4 9 9 11 2 2 3 3 3 14 4 4 8 7 7 17 8 8 19 10 10 21 10 10 22 11 11 20 12 12 23 12 12 24 13 13 20 16 16 19 14 14 26 15 15 26 17 17 25 18 18 25 5 5 23 6 6 21 5 5 28 27 27 29 28 28 31 28 28 32 29 29 33 30 30 33 1 1 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">9 10 10 11 27 46 47 47 4 12 12 11 13 13 3 8 8 14 15 15 8 16 16 17 18 18 19 34 34 21 35 35 22 36 36 20 37 37 23 38 38 24 39 39 20 40 40 19 41 41 26 42 42 26 43 43 25 44 44 25 45 45 23 24 24 21 22 22 28 48 48 29 30 30 31 49 49 32 50 50 33 51 51 33 52 52 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">121.137 121.7949 116.7068 119.2784 121.7459 120.8687 120.8189 118.1491 122.8694 120.5364 116.5733 119.7509 119.9636 120.2497 120.8952 124.4747 114.5923 120.8017 119.6109 119.5467 121.7819 118.943 119.2455 123.1912 118.0477 118.5299 119.9305 118.2094 121.8581 120.2824 119.7462 119.9636 120.5109 119.6835 119.8056 119.9971 118.0793 121.921 120.7522 120.0912 119.1479 120.9169 118.2913 120.7762 119.9921 120.135 119.8729 120.5837 119.7681 119.6475 120.6859 119.6177 119.6911 120.4481 119.7047 119.8436 120.5563 119.5358 119.8706 120.549 121.1234 118.3272 123.6159 117.6828 118.6224 120.7175 120.7715 118.5104 121.9816 122.1346 115.8681 119.643 121.3197 119.0373 120.9517 119.7068 119.3415 120.6613 118.3291 121.0096 118.4767 121.0651 120.4582 118.7964 120.9755 120.2281 118.9826 118.9407 122.0766</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">9 9 10 10 7 7 10 10 7 7 9 9 11 11 7 7 27 27 25 25 46 46 47 47 3 3 4 4 11 11 13 13 9 9 13 13 9 9 11 11 3 3 15 15 3 3 14 14 4 4 8 8 7 7 18 18 7 7 17 17 8 8 34 34 10 10 35 35 10 10 36 36 11 11 37 37 12 12 38 38 12 12 39 39 13 13 40 40 14 14 42 42 15 15 43 43 17 17 44 44 18 18 45 45 5 5 48 48 27 27 30 30 27 27 29 29 28 28 49 49 28 28 50 50 29 29 51 51 30 30 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">7 7 7 7 9 9 9 9 10 10 10 10 7 7 11 11 25 25 27 27 26 26 26 26 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 20 20 20 20 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">4 12 4 12 2 8 2 8 14 15 14 15 3 12 8 16 23 24 28 48 21 22 21 22 17 18 17 18 2 3 2 3 4 16 4 16 19 34 19 34 21 35 21 35 22 36 22 36 20 37 20 37 23 38 23 38 24 39 24 39 20 40 20 40 26 42 26 42 26 43 26 43 19 41 19 41 25 44 25 44 25 45 25 45 16 41 16 41 6 22 6 22 6 21 6 21 5 24 5 24 5 23 5 23 29 30 29 30 31 49 31 49 32 50 32 50 33 51 33 51 33 52 33 52 1 32 1 32 1 31 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-8.6437 169.6339 164.2274 -17.495 -175.1579 6.98 11.6232 -166.2389 126.4352 -55.8965 -60.3939 117.2744 3.1011 -175.2402 3.5024 -178.4957 35.2416 -148.0389 -176.0067 5.495 177.7545 -1.9691 2.4851 -177.2386 -36.5642 149.0497 141.8184 -32.5677 -178.4917 -0.7172 -0.6601 177.1145 -4.5652 177.4388 177.6095 -0.3865 -177.4601 2.0294 0.3606 179.8501 178.9757 -0.0112 1.3059 -177.6809 -179.2071 0.9051 -1.5093 178.6029 -177.9539 1.4776 0.0995 179.531 -176.0174 2.9014 -1.6569 177.2619 176.4116 -2.1623 1.7581 -176.8158 -0.0469 179.9192 -179.5173 0.4488 -0.4513 -179.6133 178.5333 -0.6286 0.8536 -179.8374 -179.2588 0.0503 0.2132 179.9037 -179.1958 0.4946 -0.538 177.2395 -179.467 -1.6894 0.3438 -179.8727 178.8822 -1.3342 -0.242 -179.9329 179.7919 0.101 -179.9396 -0.2098 -0.7782 178.9516 179.7394 0.0098 0.4313 -179.2983 179.3138 2.6233 1.5437 -175.1468 -179.4132 -2.5253 0.7973 177.6852 -178.9208 1.0516 -0.334 179.6384 179.9698 0.0112 -0.0032 -179.9618 -179.9156 0.0299 0.057 -179.9975 -0.0473 179.9926 179.9114 -0.0487 -0.0581 179.957 179.9979 0.013 -179.9775 0.0465 -0.0172 -179.9931 -179.9702 0.0058 0.0148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-9.9206"
                                 y3="-0.5481"
                                 z3="0.0944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.9082" y3="1.7519" z3="0.3633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="2.9279" y3="0.5091" z3="0.0721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.0872"
                                 y3="-1.8594"
                                 z3="-0.1985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.2405"
                                 y3="-1.5049"
                                 z3="-0.0761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.2086"
                                 y3="5.1766"
                                 z3="-0.1659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.3749"
                                 y3="-0.7787"
                                 z3="-0.0992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.1263"
                                 y3="-0.5541"
                                 z3="0.1465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="4.3194" y3="0.6818" z3="0.2276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.1255"
                                 y3="1.7036"
                                 z3="0.0114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.4783"
                                 y3="-1.7662"
                                 z3="-0.0919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.9043"
                                 y3="-0.9684"
                                 z3="-0.0930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.5195"
                                 y3="-0.5032"
                                 z3="0.2760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.5450"
                                 y3="2.1992"
                                 z3="1.1716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9425"
                                 y3="2.3450"
                                 z3="-1.2068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.2432"
                                 y3="-2.9342"
                                 z3="-0.1982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.2389"
                                 y3="-1.1555"
                                 z3="1.1136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.2036"
                                 y3="-0.9584"
                                 z3="-1.2940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.2691"
                                 y3="-1.6739"
                                 z3="0.1686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.6319"
                                 y3="-2.8889"
                                 z3="-0.0697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.7681"
                                 y3="3.3562"
                                 z3="1.1127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.1655"
                                 y3="3.5020"
                                 z3="-1.2658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.1444"
                                 y3="-1.3347"
                                 z3="1.1192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.1797"
                                 y3="-1.1378"
                                 z3="-1.2885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.8537"
                                 y3="-1.3259"
                                 z3="-0.0819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.5783"
                                 y3="4.0075"
                                 z3="-0.1060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.9573"
                                 y3="-0.4272"
                                 z3="0.0221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.4296"
                                 y3="-0.4578"
                                 z3="0.0401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.1316"
                                 y3="0.7321"
                                 z3="0.1487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.0855"
                                 y3="-1.6749"
                                 z3="-0.0529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.5260"
                                 y3="0.7040"
                                 z3="0.1649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.4799"
                                 y3="-1.7030"
                                 z3="-0.0367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.2002"
                                 y3="-0.5136"
                                 z3="0.0723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.0373"
                                 y3="0.4345"
                                 z3="0.4575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.6893"
                                 y3="1.6998"
                                 z3="2.1258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.3955"
                                 y3="1.9575"
                                 z3="-2.1153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.7584"
                                 y3="-3.8908"
                                 z3="-0.3784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.7832"
                                 y3="-1.1643"
                                 z3="2.0541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.7203"
                                 y3="-0.8127"
                                 z3="-2.2388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.3499"
                                 y3="-1.6378"
                                 z3="0.2687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.2149"
                                 y3="-3.8014"
                                 z3="-0.1535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.3158"
                                 y3="3.7401"
                                 z3="2.0235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.0247"
                                 y3="3.9999"
                                 z3="-2.2217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.6604"
                                 y3="-1.4810"
                                 z3="2.0646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.7233"
                                 y3="-1.1296"
                                 z3="-2.2297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.3451"
                                 y3="5.6502"
                                 z3="-1.0490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.6332"
                                 y3="5.5445"
                                 z3="0.6750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.4824"
                                 y3="0.5697"
                                 z3="0.0967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.6177"
                                 y3="1.6865"
                                 z3="0.2214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.5487"
                                 y3="-2.6152"
                                 z3="-0.1387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.0743"
                                 y3="1.6388"
                                 z3="0.2505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.9922"
                                 y3="-2.6590"
                                 z3="-0.1095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 19 Cl 1 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.76809999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19ClN4O/c28-20-9-5-18(6-10-20)17-30-22-13-7-19(8-14-22)26-31-25-4-2-1-3-24(25)27(33)32(26)23-15-11-21(29)12-16-23/h1-17H,29H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,16,29,30,17,18,31,32,21,22,23,24,14,15,27,28,12,33,26,25,10,8,11,7,9,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:52ClO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s2s3s8;s3;s4s8;s7;s8;s10;s10;s11;s12;s12;s13;s16s19;s14;s15;s17;s18;s5s23s24;s6s21s22;s5;s27;s28;s28;s29;s30;s1s31s32;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s6;s6;s27;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2562154 0.0442370 0.0387912</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-13.99031 -9.99878 -9.98248 -9.97428 -9.95868 -9.95457 -9.93929 -9.93705 -9.93676 -9.92803 -9.92767 -9.92735 -9.92527 -9.92022 -9.91287 -9.91120 -9.90971 -9.90906 -9.90825 -9.90718 -9.90678 -9.90463 -9.90407 -9.90390 -9.90374 -9.90353 -9.90346 -9.90047 -9.19986 -7.02515 -7.01188 -7.01106 -0.97091 -0.91491 -0.88339 -0.85093 -0.84419 -0.84346 -0.79766 -0.78938 -0.77954 -0.77175 -0.71885 -0.70724 -0.70088 -0.69276 -0.69008 -0.68726 -0.67239 -0.66963 -0.61770 -0.59818 -0.58767 -0.58065 -0.57424 -0.56294 -0.55555 -0.54851 -0.54455 -0.52377 -0.50776 -0.50010 -0.48798 -0.48461 -0.47598 -0.47554 -0.46524 -0.43725 -0.43539 -0.42773 -0.42596 -0.42168 -0.41690 -0.40733 -0.40482 -0.39944 -0.39902 -0.39531 -0.39231 -0.38298 -0.38146 -0.38034 -0.37799 -0.35946 -0.35309 -0.35061 -0.34904 -0.34056 -0.33941 -0.33652 -0.33306 -0.32654 -0.32551 -0.31734 -0.31676 -0.31241 -0.30734 -0.28395 -0.28243 -0.28162 -0.26217 -0.25631 -0.25270 -0.23750 -0.23040 -0.22879 -0.22621 -0.21500 -0.20599 -0.20221 -0.19733 -0.18039</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="259">-0.09487 -0.06591 -0.06198 -0.05780 -0.04641 -0.03505 -0.03266 -0.02087 -0.00926 -0.00257 0.01378 0.03245 0.05282 0.07151 0.08683 0.09435 0.09542 0.09578 0.10182 0.10489 0.10646 0.11203 0.11436 0.13008 0.13647 0.13789 0.13952 0.14052 0.14502 0.14707 0.15013 0.15344 0.15388 0.15602 0.15875 0.16258 0.16896 0.17863 0.18393 0.18843 0.19524 0.19773 0.20453 0.20669 0.21534 0.21879 0.22501 0.22969 0.23159 0.23461 0.24676 0.24976 0.25103 0.25510 0.26135 0.27081 0.27330 0.27632 0.27791 0.28071 0.28697 0.29364 0.29540 0.29956 0.30190 0.30538 0.30809 0.30985 0.31127 0.31612 0.32197 0.32834 0.33081 0.33575 0.34239 0.34303 0.34399 0.34513 0.34799 0.35055 0.35317 0.35967 0.36087 0.36330 0.36629 0.36755 0.36890 0.37250 0.37565 0.37771 0.38155 0.38311 0.39122 0.39492 0.39689 0.40192 0.40570 0.40786 0.40943 0.41309 0.41892 0.42246 0.42637 0.42857 0.43219 0.43629 0.44002 0.44334 0.44902 0.45140 0.45546 0.45950 0.46865 0.47234 0.47385 0.48326 0.49153 0.49793 0.50010 0.50563 0.50686 0.50990 0.51880 0.52581 0.52846 0.53367 0.55997 0.57403 0.57988 0.58410 0.58986 0.60066 0.60588 0.61594 0.62192 0.62924 0.63643 0.63768 0.64757 0.64857 0.65424 0.65699 0.65895 0.66138 0.66689 0.66729 0.67468 0.67823 0.67868 0.69558 0.70399 0.70871 0.71772 0.72390 0.72787 0.73367 0.74102 0.74606 0.75921 0.77206 0.77876 0.78340 0.79693 0.80255 0.81577 0.82574 0.85994 0.86733 0.88204 0.89778 0.89971 0.90249 0.91079 0.92230 0.93208 0.94515 0.94640 0.94846 0.95846 0.97260 0.97981 0.98660 0.99736 0.99897 1.00394 1.00449 1.02384 1.03117 1.03820 1.05296 1.05970 1.06209 1.07049 1.09456 1.11137 1.13077 1.14038 1.15100 1.15721 1.16337 1.16924 1.18057 1.20836 1.21339 1.22417 1.23093 1.23439 1.25396 1.29907 1.32789 1.36990 1.38059 1.39742 1.40327 1.44726 1.47367 1.49200 1.50275 1.52826 1.53279 1.57650 1.73524 5.85976 5.89260 5.89268 8.84832 22.25418 22.28541 22.36480 22.38898 22.48947 22.51805 22.53350 22.54421 22.55625 22.58004 22.58091 22.58602 22.58716 22.60759 22.62392 22.64979 22.65873 22.68473 22.69415 22.69852 22.70470 22.71658 22.71912 22.78568 22.79568 22.81004 22.82431 31.48810 31.55107 31.55831 31.58002 41.58488 217.76456</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.55328"
                                 y3="-0.760391"
                                 z3="0.408699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.299499"
                                 y3="2.641883"
                                 z3="1.42634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.706252"
                                 y3="2.276668"
                                 z3="-0.915264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.120469"
                                 y3="-2.991086"
                                 z3="-0.613506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.027357"
                                 y3="-0.06977"
                                 z3="0.777952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.278711"
                                 y3="-1.606817"
                                 z3="-1.106445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.235287"
                                 y3="-1.93821"
                                 z3="0.062138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.513627"
                                 y3="-3.054083"
                                 z3="-0.452623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.647674"
                                 y3="3.886886"
                                 z3="1.398761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.048605"
                                 y3="3.518695"
                                 z3="-0.949995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.366906"
                                 y3="-0.240592"
                                 z3="0.731838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.113361"
                                 y3="-1.779241"
                                 z3="-1.157994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.962636"
                                 y3="-1.07811"
                                 z3="-0.257483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.0078"
                                 y3="4.347496"
                                 z3="0.209791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.231271"
                                 y3="-0.369395"
                                 z3="-0.079429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.680048"
                                 y3="-0.625556"
                                 z3="-0.094959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.584558"
                                 y3="0.433968"
                                 z3="0.188953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.200161"
                                 y3="-1.918011"
                                 z3="-0.390179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.978707"
                                 y3="0.219412"
                                 z3="0.181044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.588209"
                                 y3="-2.147056"
                                 z3="-0.402942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.457976"
                                 y3="-1.071572"
                                 z3="-0.11623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.077952"
                                 y3="0.117525"
                                 z3="0.799385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.806571"
                                 y3="2.311109"
                                 z3="2.336578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.741599"
                                 y3="1.654057"
                                 z3="-1.815545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.543167"
                                 y3="-3.838879"
                                 z3="-0.994413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.460094"
                                 y3="0.570398"
                                 z3="1.551306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.936322"
                                 y3="-2.157657"
                                 z3="-1.784824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.321533"
                                 y3="-2.001266"
                                 z3="0.186056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.051251"
                                 y3="-3.970573"
                                 z3="-0.720145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.643049"
                                 y3="4.51616"
                                 z3="2.296722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.573937"
                                 y3="3.856364"
                                 z3="-1.878908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.996088"
                                 y3="0.246034"
                                 z3="1.485852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.57351"
                                 y3="-2.45009"
                                 z3="-1.889959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.065008"
                                 y3="5.928308"
                                 z3="-0.673106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.368115"
                                 y3="6.192223"
                                 z3="0.994039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.925749"
                                 y3="0.672557"
                                 z3="0.155713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.195933"
                                 y3="1.433982"
                                 z3="0.417155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.493536"
                                 y3="-2.725085"
                                 z3="-0.606956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.676053"
                                 y3="1.032936"
                                 z3="0.399251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.99326"
                                 y3="-3.137413"
                                 z3="-0.629682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 19 Cl 1 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.76809999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19ClN4O/c28-20-9-5-18(6-10-20)17-30-22-13-7-19(8-14-22)26-31-25-4-2-1-3-24(25)27(33)32(26)23-15-11-21(29)12-16-23/h1-17H,29H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,16,29,30,17,18,31,32,21,22,23,24,14,15,27,28,12,33,26,25,10,8,11,7,9,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:52ClO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s2s3s8;s3;s4s8;s7;s8;s10;s10;s11;s12;s12;s13;s16s19;s14;s15;s17;s18;s5s23s24;s6s21s22;s5;s27;s28;s28;s29;s30;s1s31s32;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s6;s6;s27;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2279930 0.0418823 0.0361486</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= 334 334 335 335 335 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 28920 NPrTT= 148989 LenC2= 20874 LenP2D= 62872.</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= 376 RedAO= T EigKep= 4.76D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 338 338 338 339 339 MxSgAt= 52 MxSgA2= 52.</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">-1792.15208496412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.01337451863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.138710445495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.46862083095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.455246312325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.52805645189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059435620944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.69154388884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163487436942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70160660968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010062720840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70405806727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002451457589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70451199400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000453926734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70461785400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105859999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70449043336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000127420637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70452187300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031439638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70451473617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007136826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70452292661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008190435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70452324221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000315600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70452324776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70452324852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70452324864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.70452324865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1792.70452325</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.786791258691e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.028666547913e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.661154711082e+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=      447294 IEndB=      447294 NGot=   939524096 MDV=   939235195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235195 LenY=   939093378</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.28207279e+00 1.34569594e+00 -9.49414086e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044564905 -0.000767654 0.000527881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005567368 0.057040339 0.007774388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002343802 -0.000548463 -0.000741038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009082935 -0.020337243 -0.001060191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013736633 -0.002544754 -0.000012324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007129440 -0.011948249 0.000446129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006798033 0.005442600 0.003565735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008882635 0.013286109 0.002719807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016135198 -0.041216814 -0.007393629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003297626 -0.015140054 0.003167219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006804036 -0.015172140 -0.002690261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017701854 0.014502322 -0.003161183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011411168 0.004437556 0.002066437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004757745 0.004731531 0.011174720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000832630 0.004752472 -0.011928155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003594786 -0.018980511 -0.003121664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003341662 -0.000820448 0.010484105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005002484 -0.000133812 -0.009934249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011759665 0.010060354 0.002349614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004571806 -0.013953721 -0.002502263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000861104 -0.006910497 0.017157074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006553448 -0.004898769 -0.016523526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003192431 -0.002667505 0.015611906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002780964 -0.000033304 -0.016143675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001355634 -0.004550269 -0.000432293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022268025 0.033562624 -0.001657775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010772862 0.005395744 0.000649425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040633172 -0.000952526 -0.000685125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009985622 0.013274292 0.001203378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016778022 -0.019425708 -0.001384133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004920479 0.016085591 0.001412565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000988169 -0.015191723 -0.001230343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027476746 0.002553247 -0.000106305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003062898 0.007268377 0.000754835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002111378 -0.003734016 0.003908241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003641972 -0.002968531 -0.003652508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005990529 -0.002204888 -0.000833946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003932063 0.000005239 0.004317456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003742814 0.000967598 -0.004180364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006354897 0.000806102 0.000733607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002811886 -0.005763303 -0.000585632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002966860 0.003200120 0.004553310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001385112 0.003753384 -0.004859483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004676196 -0.001488160 0.003423155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004856453 -0.000859578 -0.003429607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001449016 0.003285369 -0.001708050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001930646 0.003142380 0.001532365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000504697 0.002436841 0.000198066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004227939 0.004787128 0.000344660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007297422 -0.001235110 -0.000212355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004866344 0.003241104 0.000350043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004625004 -0.003570671 -0.000256049</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057040339</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010976212</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">-1792.74198628217</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74206497619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078694020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74206690911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001932924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74231259154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245682427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74232929668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016705141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74231300304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016293636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74233268529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019682246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74233328313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000597838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74233328620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74233328686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74233328685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74233328685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1792.74233329</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.784801366428e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.016798313274e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.603013311955e+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=      447294 IEndB=      447294 NGot=   939524096 MDV=   939235195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235195 LenY=   939093378</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="376">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="376">-100.711836 -18.738032 -14.063753 -14.017895 -14.012162 -13.997278 -10.007152 -9.992719 -9.980666 -9.960798 -9.958487 -9.949193 -9.948551 -9.942625 -9.935197 -9.933319 -9.932980 -9.931424 -9.927471 -9.926033 -9.922495 -9.917161 -9.916646 -9.914976 -9.914022 -9.913270 -9.912883 -9.911089 -9.910871 -9.910124 -9.909700 -9.908356 -9.907554 -9.190850 -7.016558 -7.003010 -7.002465 -0.957553 -0.904820 -0.868597 -0.850770 -0.840318 -0.820614 -0.787593 -0.777249 -0.770065 -0.764094 -0.715696 -0.702255 -0.700113 -0.691889 -0.684810 -0.683537 -0.668233 -0.666438 -0.617095 -0.599609 -0.586892 -0.576169 -0.567590 -0.563815 -0.553673 -0.545657 -0.539239 -0.518402 -0.503205 -0.496343 -0.485684 -0.482872 -0.479613 -0.468864 -0.465995 -0.434972 -0.431029 -0.424977 -0.420510 -0.417862 -0.411670 -0.402050 -0.399735 -0.396979 -0.396234 -0.391928 -0.388352 -0.384242 -0.380537 -0.378609 -0.368581 -0.362097 -0.356282 -0.352671 -0.349271 -0.342788 -0.335657 -0.333807 -0.332287 -0.327569 -0.323435 -0.318267 -0.316615 -0.310957 -0.308279 -0.289495 -0.281903 -0.276847 -0.259399 -0.250863 -0.247667 -0.235968 -0.233274 -0.231834 -0.223283 -0.220884 -0.211454 -0.208726 -0.192541 -0.178313 -0.108193 -0.078077 -0.075160 -0.060172 -0.045358 -0.040326 -0.032005 -0.024510 -0.021811 -0.013323 0.000908 0.025533 0.048747 0.080809 0.085144 0.085981 0.092690 0.095883 0.097497 0.099669 0.101379 0.106166 0.120651 0.124109 0.130092 0.132194 0.137370 0.138610 0.139509 0.140503 0.145560 0.148910 0.151753 0.152579 0.154879 0.158688 0.164489 0.169512 0.175236 0.181967 0.187837 0.193028 0.199270 0.205005 0.205294 0.207928 0.216197 0.216820 0.229738 0.236052 0.242318 0.243896 0.249094 0.256402 0.260928 0.263016 0.268783 0.272081 0.276138 0.278518 0.285057 0.288203 0.290196 0.297852 0.299843 0.304174 0.304706 0.311341 0.314391 0.317616 0.321554 0.326176 0.330859 0.333970 0.334869 0.337669 0.340833 0.343958 0.345847 0.346611 0.349772 0.351813 0.354783 0.355782 0.363951 0.366445 0.370037 0.372871 0.375658 0.376859 0.380022 0.382900 0.386184 0.391591 0.393303 0.395510 0.397391 0.401613 0.404752 0.405723 0.410005 0.412845 0.415322 0.417490 0.424375 0.428832 0.432453 0.434947 0.437438 0.442778 0.446016 0.450055 0.452510 0.458478 0.462417 0.474477 0.477639 0.479512 0.483548 0.492281 0.503451 0.508574 0.511943 0.521909 0.523770 0.528444 0.534923 0.546561 0.551173 0.564537 0.572990 0.587186 0.594318 0.602888 0.604758 0.612142 0.618334 0.620535 0.621467 0.629443 0.630392 0.635412 0.645833 0.646755 0.657460 0.662855 0.666887 0.674096 0.677313 0.680471 0.684203 0.694475 0.705186 0.715927 0.718154 0.731723 0.735611 0.740907 0.750733 0.769287 0.778156 0.795833 0.798694 0.812878 0.824214 0.845673 0.856336 0.866978 0.880086 0.890444 0.897559 0.901031 0.903137 0.914562 0.929609 0.935528 0.942783 0.944598 0.951165 0.964629 0.971267 0.985859 0.989713 1.000410 1.005697 1.008692 1.027703 1.030103 1.037041 1.043701 1.053053 1.064883 1.078226 1.087236 1.109533 1.115224 1.131280 1.145491 1.152357 1.157007 1.171554 1.197236 1.199427 1.213307 1.219339 1.221915 1.230615 1.261092 1.275462 1.310867 1.350655 1.389976 1.398108 1.405901 1.434441 1.466437 1.479273 1.488160 1.496982 1.523902 1.572334 1.726821 5.865961 5.897784 5.900817 8.798120 22.253982 22.291983 22.346072 22.367398 22.478781 22.506732 22.518475 22.539695 22.550253 22.570106 22.571357 22.573249 22.579324 22.599382 22.607963 22.626619 22.651404 22.672604 22.676089 22.684368 22.696927 22.703140 22.724609 22.755667 22.773466 22.777209 22.784525 31.482014 31.544292 31.551971 31.579343 41.575728 217.699657</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="376">137.016885 29.117033 22.044592 22.047029 22.045333 22.044484 15.955360 15.955599 15.956691 15.957899 15.954412 15.953692 15.955679 15.955735 15.954171 15.954617 15.954900 15.954702 15.953612 15.954436 15.951667 15.955894 15.953685 15.954266 15.954467 15.955018 15.955078 15.954430 15.954008 15.954104 15.954197 15.954984 15.954995 21.398089 20.479117 20.497400 20.497676 2.324528 2.098184 1.906978 1.845492 1.985438 1.887446 1.620792 1.810627 1.947837 1.662658 1.738545 1.630869 1.728766 1.776789 1.631202 1.613273 1.792743 1.796086 1.740487 1.690935 1.731297 1.477771 1.449002 1.478030 1.648402 1.616498 1.599114 1.401303 1.317900 1.383486 1.209339 1.376322 1.495693 1.350673 1.584008 1.490760 1.588726 1.372296 1.365994 1.442838 1.380639 1.390588 1.308923 1.312886 1.346731 1.447853 1.301348 1.264902 1.191926 1.233695 1.096766 2.040282 1.402679 1.478682 1.326313 1.519963 1.532541 1.529816 1.170939 1.426230 1.532981 1.422944 1.437738 1.383222 1.355569 1.528998 1.432035 2.380217 1.421205 1.147008 1.579433 1.177200 1.310309 1.237885 1.740738 1.840698 1.900168 2.125664 1.599405 1.568504 1.581223 1.679998 1.686163 1.392313 1.383021 1.409484 1.577694 1.636974 2.663608 1.740912 1.793457 1.881633 1.293475 1.426788 1.494126 1.541552 1.431813 1.509071 1.387080 1.326958 1.475163 1.510939 1.555188 1.791857 1.279134 1.666408 1.256736 1.283296 1.282452 1.299950 1.640811 1.498625 1.428776 1.425581 1.480580 1.359270 1.377638 1.510505 1.731549 1.486375 1.537239 1.390565 1.410878 1.363701 1.310808 1.358475 1.209551 1.512096 1.768163 1.684002 1.438477 1.351923 1.403388 1.329658 1.360240 1.735200 1.253074 1.317995 1.531681 1.501192 1.589572 1.317797 1.377807 1.422754 1.620084 1.805609 1.545597 1.470510 1.422741 1.509866 1.693612 1.466118 1.579717 1.605359 1.757380 1.676191 1.882204 1.615802 1.770130 1.675993 1.834634 1.783322 1.675606 1.804395 1.667962 1.795978 1.708138 1.659543 1.991688 1.667107 1.787969 1.782591 1.860366 1.701581 1.651990 1.925766 1.870317 1.961382 1.705091 1.607383 2.171769 2.108688 2.056510 1.843112 2.203189 2.228741 1.914756 2.178512 2.064955 2.292336 2.181547 2.088520 1.984293 2.082896 2.118474 1.892630 1.836509 1.850379 1.807225 1.960820 2.671850 2.067221 2.221127 2.195570 2.523177 2.179607 2.487562 2.025259 2.108306 2.185144 2.127485 2.039515 2.211613 3.104175 2.413392 2.508829 3.051763 3.078513 2.742437 2.627594 2.314548 2.680375 2.609689 2.397731 2.542630 2.155242 2.182762 2.482350 2.251291 3.075977 2.430107 2.469987 2.408598 2.123084 2.237414 2.281386 2.454269 2.349927 2.131587 2.509179 2.540488 2.470833 2.693072 2.451816 2.490317 2.520585 2.528311 2.602685 2.619510 2.545643 3.061564 2.850974 2.827073 2.874824 2.836732 2.863365 2.895437 2.811607 2.924212 2.944754 2.934998 2.983900 2.954676 2.997363 3.000494 2.816371 2.960941 2.981033 2.995560 2.986423 3.051590 3.039748 3.134474 2.971631 2.874569 2.960370 2.825171 2.641794 2.899185 2.775301 2.786947 2.728974 2.665060 2.701428 2.654863 2.748555 2.846537 2.716971 2.757499 2.781625 2.782309 2.969515 2.972481 3.221100 2.964043 2.939055 2.957040 3.019353 4.088128 4.057247 4.279298 5.188025 16.519013 16.514829 16.580943 34.859822 57.409840 57.409316 57.407425 57.410284 57.410477 57.408666 57.412560 57.408150 57.407242 57.406806 57.401977 57.402752 57.407731 57.401919 57.405871 57.391766 57.390806 57.395131 57.397450 57.396719 57.395303 57.397861 57.400745 57.381474 57.382485 57.382724 57.382570 80.071109 80.069748 80.068017 80.068320 105.843226 561.919432</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.784801366428D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT27730.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 16:01:11 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="376">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
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                             rows="376">0.74381 1.22405 0.97438 1.00987 1.08874 0.92281 1.78306 1.80375 1.80213 0.22822 0.22679 0.22756 0.68061 0.94132 0.91358 0.51730 0.94759 0.95722 1.13245 0.85922 0.97057 0.84449 1.23836 1.14048 1.02656 0.37611 0.25929 0.36380 1.15919 0.83087 0.81996 0.77733 0.98932 0.97583 1.13130 0.10260 0.10168 0.44705 1.15967 0.83028 0.88373 0.72820 0.96599 1.11268 0.88455 -0.05827 0.19247 0.28669 1.15966 0.83038 0.87407 0.80155 0.97479 1.11277 0.85955 -0.02962 0.23522 0.27078 1.15902 0.83142 0.80921 0.75950 1.13563 1.03174 0.98761 0.45588 0.31612 0.22267 1.17437 0.81383 0.77563 0.35848 0.94602 0.83629 0.78511 -0.00400 0.19647 0.23923 1.17425 0.81375 0.75318 0.44206 0.93253 0.91092 0.80891 -0.06320 -0.11205 0.22319 1.17441 0.81381 0.78625 0.20485 0.85615 0.91888 0.76258 0.12736 0.07813 0.16793 1.17423 0.81400 0.75538 0.31903 0.85378 0.82178 0.94862 0.07345 -0.07241 -0.21954 1.17430 0.81380 0.76563 0.34799 0.86925 0.95434 0.79554 0.01242 -0.01169 0.20378 1.17424 0.81377 0.75511 0.38330 0.89540 0.81920 0.93501 -0.12814 0.18772 -0.26040 1.17436 0.81398 0.75478 0.54868 0.92343 0.95699 0.74707 0.07379 0.12328 0.21507 1.17436 0.81398 0.75629 0.52071 0.81542 0.88192 0.93534 0.16292 0.10950 0.15863 1.17435 0.81398 0.75475 0.52570 0.82106 0.87934 0.93294 0.18275 0.11341 0.15277 1.17435 0.81398 0.75515 0.53614 0.93041 0.94097 0.75943 0.03256 0.19844 0.22780 1.17435 0.81394 0.75302 0.54550 0.92738 0.76757 0.93878 0.08913 0.22883 0.16568 1.17435 0.81395 0.75429 0.53908 0.92779 0.76531 0.94005 0.07497 0.22830 0.15290 1.17437 0.81410 0.75512 0.52362 0.94861 0.91964 0.76153 0.15895 -0.04842 0.23562 1.17439 0.81409 0.75843 0.50860 0.93140 0.93960 0.75149 0.02161 0.08071 0.23238 1.17426 0.81410 0.74404 0.53643 0.85588 0.88972 0.91571 0.24378 0.17628 0.09055 1.17426 0.81411 0.74447 0.53425 0.85005 0.89160 0.91877 0.20751 0.19137 0.10454 1.17432 0.81403 0.74976 0.52527 0.92541 0.79120 0.92813 0.08800 0.24560 0.15564 1.17432 0.81402 0.74950 0.52634 0.92769 0.78868 0.92844 0.09428 0.24378 0.15341 1.17432 0.81390 0.76669 0.36218 0.86028 0.79876 0.95462 -0.12366 0.19468 -0.13342 1.17442 0.81405 0.77154 0.29206 0.80198 0.81534 0.95742 0.08391 -0.00184 -0.25033 1.17448 0.81393 0.77329 0.55896 0.92777 0.91774 0.72388 0.05366 0.25385 0.21105 1.17430 0.81391 0.75935 0.38483 0.91640 0.93730 0.79103 -0.15179 -0.32364 0.20678 1.17435 0.81401 0.75477 0.53297 0.93282 0.94617 0.75784 0.08907 0.13397 0.23955 1.17435 0.81396 0.75585 0.55069 0.93209 0.95870 0.74259 0.06820 0.16498 0.20926 1.17434 0.81405 0.75221 0.50844 0.93063 0.92949 0.77649 0.01774 0.08015 0.22468 1.17435 0.81403 0.75318 0.50770 0.93282 0.93127 0.76970 0.00321 0.08357 0.22747 1.17438 0.81397 0.75692 0.59728 0.80042 0.97064 0.82820 -0.06116 0.04121 0.24841 0.51394 0.21135 0.51796 0.24394 0.51789 0.23626 0.51616 0.22062 0.51942 0.23304 0.51904 0.24160 0.52007 0.24297 0.51999 0.24273 0.51908 0.25305 0.51887 0.25295 0.51741 0.22909 0.51746 0.22990 0.49756 0.19763 0.49771 0.19824 0.51435 0.25282 0.51829 0.23709 0.51328 0.19878 0.51585 0.22765 0.51563 0.22564</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O 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 H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.007202 -0.211334 -0.335137 0.014016 -0.089176 -0.708806 -0.121449 0.116443 0.109640 0.531667 0.074634 0.424788 -0.331437 -0.329058 -0.351059 -0.369233 -0.404177 -0.370998 -0.243134 -0.212699 -0.440755 -0.430938 -0.397349 -0.400439 0.331656 0.541447 -0.408616 0.491544 -0.375514 -0.370665 -0.208211 -0.197320 -0.170261 0.274712 0.238107 0.245857 0.263223 0.247537 0.239368 0.236953 0.237282 0.227867 0.228182 0.253505 0.252636 0.304817 0.304049 0.232826 0.244626 0.287945 0.256500 0.258733</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="376">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</array>
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                         units="nonsi:debye">-0.6877842 1.5070402 -0.1388418</array>
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                        y3="5.58305453"
                        z3="0.18133016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.36163552"
                        y3="-0.66233394"
                        z3="-0.09905876"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.14538073"
                        y3="-0.68279617"
                        z3="0.24467915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.43674662"
                        y3="0.57024195"
                        z3="0.55484622"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.32115715"
                        y3="1.8229895"
                        z3="0.27440623"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.41648589"
                        y3="-1.80295428"
                        z3="-0.26539218"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.87242888"
                        y3="-0.73564363"
                        z3="-0.15132167"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.55327974"
                        y3="-0.76039095"
                        z3="0.40869934"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.29949917"
                        y3="2.64188317"
                        z3="1.4263404"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.70625184"
                        y3="2.27666832"
                        z3="-0.91526422"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.12046855"
                        y3="-2.99108603"
                        z3="-0.61350569"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.02735748"
                        y3="-0.06976978"
                        z3="0.77795195"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.27871113"
                        y3="-1.60681743"
                        z3="-1.1064454"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.23528747"
                        y3="-1.9382102"
                        z3="0.06213835"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.51362684"
                        y3="-3.05408259"
                        z3="-0.45262297"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.64767354"
                        y3="3.88688631"
                        z3="1.39876118"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.04860459"
                        y3="3.51869544"
                        z3="-0.94999462"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.36690594"
                        y3="-0.24059154"
                        z3="0.73183843"/>
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                        id="a24"
                        x3="-1.11336067"
                        y3="-1.77924056"
                        z3="-1.1579944"/>
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                        id="a25"
                        x3="-1.96263605"
                        y3="-1.07811011"
                        z3="-0.25748285"/>
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                        id="a26"
                        x3="1.00780044"
                        y3="4.34749617"
                        z3="0.20979057"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.23127114"
                        y3="-0.36939455"
                        z3="-0.07942864"/>
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                        id="a28"
                        x3="-5.68004813"
                        y3="-0.62555608"
                        z3="-0.09495863"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.58455849"
                        y3="0.43396849"
                        z3="0.18895282"/>
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                        id="a30"
                        x3="-6.20016089"
                        y3="-1.91801119"
                        z3="-0.39017908"/>
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                        id="a31"
                        x3="-7.97870729"
                        y3="0.2194118"
                        z3="0.18104399"/>
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                        id="a32"
                        x3="-7.58820852"
                        y3="-2.14705583"
                        z3="-0.4029417"/>
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                        id="a33"
                        x3="-8.457976"
                        y3="-1.07157243"
                        z3="-0.11622997"/>
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                        id="a34"
                        x3="7.07795151"
                        y3="0.11752524"
                        z3="0.79938494"/>
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                        id="a35"
                        x3="2.80657145"
                        y3="2.31110914"
                        z3="2.33657796"/>
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                        id="a36"
                        x3="1.74159888"
                        y3="1.6540571"
                        z3="-1.81554485"/>
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                        id="a37"
                        x3="4.54316725"
                        y3="-3.83887871"
                        z3="-0.99441285"/>
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                        id="a38"
                        x3="0.46009395"
                        y3="0.57039835"
                        z3="1.5513058"/>
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                        id="a39"
                        x3="0.93632245"
                        y3="-2.15765749"
                        z3="-1.78482421"/>
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                        id="a40"
                        x3="8.3215328"
                        y3="-2.00126617"
                        z3="0.18605622"/>
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                        id="a41"
                        x3="7.05125131"
                        y3="-3.97057345"
                        z3="-0.72014453"/>
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                        id="a42"
                        x3="1.64304883"
                        y3="4.5161601"
                        z3="2.29672243"/>
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                        id="a43"
                        x3="0.57393669"
                        y3="3.85636391"
                        z3="-1.87890807"/>
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                        id="a44"
                        x3="-1.99608831"
                        y3="0.24603435"
                        z3="1.48585239"/>
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                        id="a45"
                        x3="-1.57350999"
                        y3="-2.45009046"
                        z3="-1.88995921"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.06500782"
                        y3="5.92830763"
                        z3="-0.67310571"/>
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                        id="a47"
                        x3="0.36811456"
                        y3="6.19222285"
                        z3="0.99403866"/>
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                        id="a48"
                        x3="-3.9257494"
                        y3="0.67255669"
                        z3="0.1557133"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.19593334"
                        y3="1.43398237"
                        z3="0.41715526"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.49353648"
                        y3="-2.72508509"
                        z3="-0.60695586"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.67605261"
                        y3="1.03293621"
                        z3="0.39925056"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.9932597"
                        y3="-3.13741297"
                        z3="-0.62968239"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.76809999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H19ClN4O/c28-20-9-5-18(6-10-20)17-30-22-13-7-19(8-14-22)26-31-25-4-2-1-3-24(25)27(33)32(26)23-15-11-21(29)12-16-23/h1-17H,29H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,16,29,30,17,18,31,32,21,22,23,24,14,15,27,28,12,33,26,25,10,8,11,7,9,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:52ClO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s2s3s8;s3;s4s8;s7;s8;s10;s10;s11;s12;s12;s13;s16s19;s14;s15;s17;s18;s5s23s24;s6s21s22;s5;s27;s28;s28;s29;s30;s1s31s32;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s6;s6;s27;s29;s30;s31;s32;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063294</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H19ClN4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-10.25603"
                        y3="-1.36395"
                        z3="-0.13086"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.99465"
                        y3="1.62072"
                        z3="0.98234"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.01198"
                        y3="0.54108"
                        z3="0.28367"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.02354"
                        y3="-1.77908"
                        z3="-0.39379"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.3572"
                        y3="-1.30724"
                        z3="-0.35463"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.36204"
                        y3="5.58305"
                        z3="0.18133"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.36164"
                        y3="-0.66233"
                        z3="-0.09906"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.14538"
                        y3="-0.6828"
                        z3="0.24468"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.43675"
                        y3="0.57024"
                        z3="0.55485"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.32116"
                        y3="1.82299"
                        z3="0.27441"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.41649"
                        y3="-1.80295"
                        z3="-0.26539"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.87243"
                        y3="-0.73564"
                        z3="-0.15132"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.55328"
                        y3="-0.76039"
                        z3="0.4087"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2995"
                        y3="2.64188"
                        z3="1.42634"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.70625"
                        y3="2.27667"
                        z3="-0.91526"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.12047"
                        y3="-2.99109"
                        z3="-0.61351"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.02736"
                        y3="-0.06977"
                        z3="0.77795"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.27871"
                        y3="-1.60682"
                        z3="-1.10645"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.23529"
                        y3="-1.93821"
                        z3="0.06214"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.51363"
                        y3="-3.05408"
                        z3="-0.45262"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.64767"
                        y3="3.88689"
                        z3="1.39876"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.04861"
                        y3="3.5187"
                        z3="-0.9500"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.36691"
                        y3="-0.24059"
                        z3="0.73184"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.11336"
                        y3="-1.77924"
                        z3="-1.15799"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.96264"
                        y3="-1.07811"
                        z3="-0.25748"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.0078"
                        y3="4.3475"
                        z3="0.20979"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.23127"
                        y3="-0.3694"
                        z3="-0.07943"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.68005"
                        y3="-0.62556"
                        z3="-0.09496"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.58456"
                        y3="0.43397"
                        z3="0.18895"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.20016"
                        y3="-1.91801"
                        z3="-0.39018"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.97871"
                        y3="0.21941"
                        z3="0.18104"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.58821"
                        y3="-2.14706"
                        z3="-0.40294"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-8.45798"
                        y3="-1.07157"
                        z3="-0.11623"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.07795"
                        y3="0.11753"
                        z3="0.79939"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.80657"
                        y3="2.31111"
                        z3="2.33658"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.7416"
                        y3="1.65406"
                        z3="-1.81555"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.54317"
                        y3="-3.83888"
                        z3="-0.99441"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.46009"
                        y3="0.5704"
                        z3="1.55131"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.93632"
                        y3="-2.15766"
                        z3="-1.78482"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.32153"
                        y3="-2.00127"
                        z3="0.18606"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.05125"
                        y3="-3.97057"
                        z3="-0.72015"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.64305"
                        y3="4.51616"
                        z3="2.29672"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.57394"
                        y3="3.85636"
                        z3="-1.87891"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.99609"
                        y3="0.24603"
                        z3="1.48585"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.57351"
                        y3="-2.45009"
                        z3="-1.88996"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.06501"
                        y3="5.92831"
                        z3="-0.67311"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.36812"
                        y3="6.19222"
                        z3="0.99404"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.92575"
                        y3="0.67256"
                        z3="0.15571"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.19593"
                        y3="1.43398"
                        z3="0.41716"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.49354"
                        y3="-2.72509"
                        z3="-0.60696"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.67605"
                        y3="1.03294"
                        z3="0.39925"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.99326"
                        y3="-3.13741"
                        z3="-0.62968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <formula concise="C 27 H 19 Cl 1 N 4 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">431.76809999999966</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/C27H19ClN4O/c28-20-9-5-18(6-10-20)17-30-22-13-7-19(8-14-22)26-31-25-4-2-1-3-24(25)27(33)32(26)23-15-11-21(29)12-16-23/h1-17H,29H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,16,29,30,17,18,31,32,21,22,23,24,14,15,27,28,12,33,26,25,10,8,11,7,9,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:52ClO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s2s3s8;s3;s4s8;s7;s8;s10;s10;s11;s12;s12;s13;s16s19;s14;s15;s17;s18;s5s23s24;s6s21s22;s5;s27;s28;s28;s29;s30;s1s31s32;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s6;s6;s27;s29;s30;s31;s32;/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-24603.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=000063294-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000063294</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000154 0.000049 0.066297 0.022006</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">-4.995492e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2987.4261428397</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">880</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C27H19ClN4O</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="9.886367"
                                 y3="-0.67254"
                                 z3="-0.181075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.550151"
                                 y3="1.375603"
                                 z3="-0.680822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.485026"
                                 y3="0.350467"
                                 z3="-0.162067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.326982"
                                 y3="-2.035476"
                                 z3="0.190778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.005709"
                                 y3="-1.123271"
                                 z3="0.135817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.175482"
                                 y3="5.502499"
                                 z3="0.597388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.747639"
                                 y3="-0.846014"
                                 z3="0.04367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.530715"
                                 y3="-1.011695"
                                 z3="-0.264299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.914186"
                                 y3="0.317794"
                                 z3="-0.408593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.881158"
                                 y3="1.663817"
                                 z3="0.014208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.717721"
                                 y3="-2.137791"
                                 z3="0.077994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.256069"
                                 y3="-0.82275"
                                 z3="0.066494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.933577"
                                 y3="-1.163286"
                                 z3="-0.419547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.939491"
                                 y3="2.631291"
                                 z3="-1.014674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.271836"
                                 y3="1.992845"
                                 z3="1.246975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.333102"
                                 y3="-3.407973"
                                 z3="0.268718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.477919"
                                 y3="0.020067"
                                 z3="-0.773284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.584723"
                                 y3="-1.772635"
                                 z3="0.885467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.527758"
                                 y3="-2.421547"
                                 z3="-0.229225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.722163"
                                 y3="-3.544545"
                                 z3="0.118393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.371664"
                                 y3="3.902982"
                                 z3="-0.824824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.697845"
                                 y3="3.261024"
                                 z3="1.443426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.925307"
                                 y3="-0.058759"
                                 z3="-0.768724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.816543"
                                 y3="-1.853935"
                                 z3="0.895218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.597168"
                                 y3="-0.979895"
                                 z3="0.088712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.737912"
                                 y3="4.24068"
                                 z3="0.407884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.809042"
                                 y3="-0.098615"
                                 z3="-0.019184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.271663"
                                 y3="-0.253858"
                                 z3="-0.057315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.097063"
                                 y3="0.894335"
                                 z3="-0.204636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.883149"
                                 y3="-1.53543"
                                 z3="0.051186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.502249"
                                 y3="0.777475"
                                 z3="-0.243914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.283322"
                                 y3="-1.66769"
                                 z3="0.014805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.072939"
                                 y3="-0.505742"
                                 z3="-0.132659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.524076"
                                 y3="-0.278734"
                                 z3="-0.679416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.44329"
                                 y3="2.393172"
                                 z3="-1.95518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.245781"
                                 y3="1.252637"
                                 z3="2.053705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.692326"
                                 y3="-4.25779"
                                 z3="0.522366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.969281"
                                 y3="0.728044"
                                 z3="-1.445954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.189064"
                                 y3="-2.454698"
                                 z3="1.490147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.609847"
                                 y3="-2.542014"
                                 z3="-0.346838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.191478"
                                 y3="-4.523817"
                                 z3="0.26445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.428758"
                                 y3="4.647339"
                                 z3="-1.627953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.226419"
                                 y3="3.501181"
                                 z3="2.403786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.503905"
                                 y3="0.568165"
                                 z3="-1.456767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.336384"
                                 y3="-2.584713"
                                 z3="1.522336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.753706"
                                 y3="5.756992"
                                 z3="1.485625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.240038"
                                 y3="6.214651"
                                 z3="-0.123924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.42964"
                                 y3="0.94203"
                                 z3="-0.105267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.637711"
                                 y3="1.886851"
                                 z3="-0.288544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.23684"
                                 y3="-2.411333"
                                 z3="0.164136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.138841"
                                 y3="1.659307"
                                 z3="-0.357278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.758384"
                                 y3="-2.64933"
                                 z3="0.098382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 19 Cl 1 N 4 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">431.76809999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19ClN4O/c28-20-9-5-18(6-10-20)17-30-22-13-7-19(8-14-22)26-31-25-4-2-1-3-24(25)27(33)32(26)23-15-11-21(29)12-16-23/h1-17H,29H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,16,29,30,17,18,31,32,21,22,23,24,14,15,27,28,12,33,26,25,10,8,11,7,9,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,33.1/rA:52ClO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s2s3s8;s3;s4s8;s7;s8;s10;s10;s11;s12;s12;s13;s16s19;s14;s15;s17;s18;s5s23s24;s6s21s22;s5;s27;s28;s28;s29;s30;s1s31s32;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s6;s6;s27;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2279930 0.0418823 0.0361486</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= 28920 NPrTT= 148989 LenC2= 20874 LenP2D= 62872.</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= 376 RedAO= T EigKep= 4.76D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 338 338 339 339 339 MxSgAt= 52 MxSgA2= 52.</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">-1792.22881684159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.00395647542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.224860366171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.48823914433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.484282668913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.58414600280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095906858464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.72611235647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141966353676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73820417390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012091817422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74158970544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003385531548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74202001624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000430310799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74214587344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125857196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74215365334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007779898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74232458153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170928191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74234607484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021493318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74233735092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008723922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74234696851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009617585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74234736858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74234737461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74234737512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74234737518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.74234737519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1792.74234738</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.784801467432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.016798357989e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.603013622246e+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=      447910 IEndB=      447910 NGot=   939524096 MDV=   939234579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939234579 LenY=   939092762</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 939523196 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= 590000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 2.26D+03 3.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 3.53D+02 2.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 1.37D+00 1.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 1.43D-03 5.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 3.54D-07 3.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 4.20D-11 5.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 8.15D-15 8.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 788 with 159 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 430.39 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">728.180 70.119 387.070 14.631 -29.124 175.913</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1207.894 148.029 819.384 44.691 -111.129 346.960</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">PT11514.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 16:49:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-100.71183 -18.73804 -14.06375 -14.01789 -14.01216 -13.99728 -10.00716 -9.99270 -9.98066 -9.96080 -9.95849 -9.94919 -9.94854 -9.94263 -9.93520 -9.93332 -9.93298 -9.93142 -9.92746 -9.92603 -9.92250 -9.91716 -9.91663 -9.91497 -9.91403 -9.91327 -9.91288 -9.91109 -9.91086 -9.91012 -9.90969 -9.90836 -9.90756 -9.19084 -7.01655 -7.00301 -7.00246 -0.95755 -0.90482 -0.86860 -0.85077 -0.84032 -0.82062 -0.78759 -0.77725 -0.77007 -0.76409 -0.71569 -0.70225 -0.70011 -0.69189 -0.68480 -0.68354 -0.66823 -0.66644 -0.61709 -0.59961 -0.58689 -0.57617 -0.56759 -0.56381 -0.55367 -0.54566 -0.53924 -0.51840 -0.50321 -0.49634 -0.48569 -0.48287 -0.47961 -0.46887 -0.46599 -0.43497 -0.43103 -0.42498 -0.42051 -0.41786 -0.41167 -0.40205 -0.39973 -0.39698 -0.39624 -0.39192 -0.38835 -0.38424 -0.38053 -0.37861 -0.36858 -0.36210 -0.35628 -0.35267 -0.34927 -0.34279 -0.33566 -0.33380 -0.33228 -0.32757 -0.32343 -0.31827 -0.31661 -0.31096 -0.30828 -0.28949 -0.28190 -0.27685 -0.25940 -0.25086 -0.24766 -0.23596 -0.23327 -0.23184 -0.22328 -0.22088 -0.21145 -0.20873 -0.19254 -0.17832</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="259">-0.10819 -0.07807 -0.07516 -0.06017 -0.04536 -0.04033 -0.03200 -0.02451 -0.02181 -0.01332 0.00091 0.02554 0.04875 0.08081 0.08514 0.08599 0.09269 0.09588 0.09750 0.09967 0.10138 0.10617 0.12070 0.12413 0.13010 0.13219 0.13738 0.13861 0.13951 0.14051 0.14556 0.14891 0.15177 0.15258 0.15488 0.15869 0.16450 0.16952 0.17525 0.18196 0.18783 0.19304 0.19927 0.20501 0.20530 0.20793 0.21623 0.21684 0.22973 0.23610 0.24231 0.24397 0.24910 0.25643 0.26096 0.26302 0.26879 0.27212 0.27616 0.27852 0.28508 0.28826 0.29020 0.29788 0.29986 0.30421 0.30472 0.31137 0.31438 0.31764 0.32157 0.32622 0.33089 0.33398 0.33489 0.33766 0.34083 0.34396 0.34586 0.34662 0.34978 0.35181 0.35479 0.35579 0.36398 0.36645 0.37006 0.37288 0.37567 0.37688 0.38002 0.38295 0.38621 0.39160 0.39329 0.39554 0.39741 0.40163 0.40475 0.40571 0.41000 0.41283 0.41531 0.41750 0.42438 0.42883 0.43246 0.43495 0.43744 0.44280 0.44603 0.45006 0.45250 0.45848 0.46242 0.47450 0.47762 0.47951 0.48356 0.49228 0.50345 0.50859 0.51194 0.52191 0.52377 0.52843 0.53494 0.54657 0.55121 0.56456 0.57301 0.58718 0.59432 0.60290 0.60477 0.61212 0.61833 0.62054 0.62146 0.62945 0.63043 0.63542 0.64584 0.64677 0.65746 0.66286 0.66692 0.67410 0.67731 0.68046 0.68421 0.69447 0.70521 0.71593 0.71817 0.73169 0.73561 0.74090 0.75073 0.76931 0.77816 0.79584 0.79870 0.81286 0.82424 0.84572 0.85633 0.86700 0.88009 0.89045 0.89756 0.90103 0.90314 0.91457 0.92961 0.93553 0.94279 0.94461 0.95116 0.96466 0.97126 0.98588 0.98974 1.00043 1.00570 1.00868 1.02771 1.03012 1.03704 1.04372 1.05306 1.06488 1.07824 1.08729 1.10957 1.11528 1.13131 1.14548 1.15240 1.15703 1.17154 1.19730 1.19942 1.21332 1.21936 1.22193 1.23071 1.26112 1.27545 1.31086 1.35066 1.38998 1.39813 1.40594 1.43445 1.46646 1.47928 1.48817 1.49697 1.52390 1.57235 1.72684 5.86596 5.89778 5.90081 8.79813 22.25398 22.29198 22.34607 22.36740 22.47878 22.50673 22.51848 22.53969 22.55025 22.57011 22.57136 22.57325 22.57933 22.59939 22.60796 22.62662 22.65141 22.67261 22.67609 22.68437 22.69693 22.70314 22.72462 22.75567 22.77346 22.77721 22.78453 31.48202 31.54429 31.55197 31.57935 41.57573 217.69966</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O 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 H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.048041 -0.235256 -0.343326 -0.051477 -0.068311 -0.697082 0.005921 0.138029 0.102896 0.437355 0.065629 0.302325 -0.323589 -0.333856 -0.331078 -0.354639 -0.303972 -0.352200 -0.246189 -0.206695 -0.419155 -0.414687 -0.370812 -0.382549 0.242730 0.515698 -0.382481 0.456407 -0.361008 -0.363116 -0.217155 -0.204625 -0.101855 0.271155 0.262663 0.251137 0.260270 0.258447 0.269738 0.232688 0.232176 0.220700 0.220473 0.241638 0.253273 0.307884 0.308533 0.222012 0.234104 0.282585 0.258045 0.258640</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.048041 -0.235256 -0.343326 -0.051477 -0.068311 -0.080665 0.005921 0.138029 0.102896 0.437355 0.065629 0.302325 -0.052435 -0.071193 -0.079941 -0.094369 -0.045525 -0.082462 -0.013501 0.025481 -0.198455 -0.194214 -0.129173 -0.129275 0.242730 0.515698 -0.160469 0.456407 -0.126904 -0.080530 0.040890 0.054015 -0.101855</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.88595325e-01 1.51807919e+00 3.35514729e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.28179524e+02 7.01193067e+01 3.87069702e+02 1.46312673e+01 -2.91240121e+01 1.75912653e+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">-3.5243 -0.0002 0.0011 0.0014 0.9425 3.5321 15.0184 20.3016 22.9172</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">14.9437 20.2667 22.9131 30.5056 44.9370 49.1944 63.3998 64.0518 82.7916 93.2903 112.8930 125.0472 157.4387 170.4812 181.6544 193.8011 205.7393 232.0403 262.3268 281.4883 289.1462 316.2411 326.8559 342.1462 358.5170 372.3183 380.2188 385.1265 389.2666 409.5180 412.7612 413.0850 414.4553 426.3934 466.1819 473.0801 507.7775 508.9201 514.1136 524.7305 532.5596 550.2221 569.4064 621.7156 623.3067 626.1017 633.9963 647.4656 652.8552 678.7006 684.8863 693.6742 717.2081 722.2435 747.7203 780.4393 788.5376 792.9742 808.3058 815.1393 817.9551 821.8620 825.5475 832.0257 842.5248 846.7576 862.4858 873.4482 893.8467 913.3258 937.8848 949.5793 950.2213 953.7407 976.6495 978.4589 982.2146 991.7600 996.6491 998.1768 1000.7000 1004.4768 1015.5260 1019.2375 1049.5687 1068.6615 1099.6834 1103.5500 1105.3729 1118.4444 1132.6330 1163.9260 1165.9719 1175.9193 1186.0020 1200.3465 1211.3784 1230.6589 1250.3011 1256.3961 1280.7196 1289.5678 1300.9872 1307.2947 1319.5656 1326.8601 1343.8768 1362.7113 1385.7667 1393.7271 1394.0142 1401.2382 1419.9466 1439.9803 1448.9425 1457.9306 1474.8200 1493.3555 1510.2647 1519.8557 1555.8658 1562.9213 1567.3732 1583.6679 1586.7552 1602.8713 1608.0909 1617.3369 1624.6468 1631.4692 1645.9655 2951.5143 3125.1137 3128.7133 3129.0763 3134.0706 3134.8765 3149.2057 3153.1173 3153.2947 3155.9833 3164.1240 3167.1742 3171.7543 3173.2705 3173.9790 3175.3098 3176.0289 3565.6115 3705.1884</array>
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                             units="nonsi:hartree">-1792.352149</scalar>
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                             units="nonsi:hartree">-1792.324869</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1792.323925</scalar>
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                             units="nonsi:hartree">-1792.412960</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">187.389</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.879</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.865</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.191</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.742</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.558</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.529</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.070</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.750</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.512</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.493</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.439</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.871</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.824</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.639</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.505</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.659553</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2254</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-220.1560 -160.2643 -193.8526</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.9962 -0.8939 -2.9527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-28.7317 31.1600 -2.4283 20.9962 -0.8939 -2.9527</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-212.7203 175.7066 6.2998 16.0342 -103.9520 -2.2182 -3.6198 35.2987 24.0072 2.7826</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-31780.3936 -4080.8144 -611.2276 1277.0960 52.4836 13.1234 -18.5257 15.3411 15.8109 -5518.9572 -5394.6359 -956.3649 -83.9420 19.2829 -81.9067</array>
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         </module>
      </module>
   </module>
</module>
