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<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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183378</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        x3="-5.93327"
                        y3="2.40255"
                        z3="0.86985"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.49978"
                        y3="3.3067"
                        z3="1.84073"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.63826"
                        y3="2.84486"
                        z3="-0.46987"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.56916"
                        y3="-1.55869"
                        z3="-0.60413"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.61923"
                        y3="-1.49606"
                        z3="0.15557"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.53688"
                        y3="-0.39751"
                        z3="-2.24766"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.71832"
                        y3="3.35011"
                        z3="0.14474"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.48012"
                        y3="1.86659"
                        z3="1.64226"/>
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                        id="a9"
                        x3="0.80834"
                        y3="-1.48469"
                        z3="-0.31057"/>
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                        id="a10"
                        x3="1.52434"
                        y3="-0.26908"
                        z3="-0.22613"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.94125"
                        y3="-0.33389"
                        z3="0.03687"/>
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                        id="a12"
                        x3="1.52615"
                        y3="-2.7295"
                        z3="-0.19826"/>
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                        x3="3.70816"
                        y3="0.90442"
                        z3="0.18421"/>
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                        x3="2.93495"
                        y3="-2.67926"
                        z3="0.02291"/>
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                        x3="-1.5305"
                        y3="-0.64337"
                        z3="-0.02756"/>
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                        id="a16"
                        x3="0.93053"
                        y3="1.03795"
                        z3="-0.42595"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.05298"
                        y3="2.15187"
                        z3="0.01551"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.50763"
                        y3="-0.04824"
                        z3="-0.88923"/>
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                        x3="1.63999"
                        y3="2.18518"
                        z3="-0.31247"/>
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                        id="a20"
                        x3="0.90824"
                        y3="-4.02071"
                        z3="-0.28777"/>
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                        id="a21"
                        x3="3.69071"
                        y3="-3.90301"
                        z3="0.12989"/>
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                        x3="-1.53626"
                        y3="-0.35374"
                        z3="1.34314"/>
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                        x3="5.08957"
                        y3="0.90978"
                        z3="0.48999"/>
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                        id="a24"
                        x3="-3.47776"
                        y3="1.06071"
                        z3="1.05392"/>
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                        id="a25"
                        x3="-3.47576"
                        y3="0.80598"
                        z3="-0.32494"/>
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                        id="a26"
                        x3="-2.49141"
                        y3="0.49151"
                        z3="1.89389"/>
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                        id="a27"
                        x3="1.64295"
                        y3="-5.16981"
                        z3="-0.17969"/>
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                        id="a28"
                        x3="3.0577"
                        y3="-5.10863"
                        z3="0.02869"/>
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                        id="a29"
                        x3="5.75579"
                        y3="2.11798"
                        z3="0.61955"/>
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                        x3="5.03065"
                        y3="3.32075"
                        z3="0.43934"/>
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                        id="a31"
                        x3="-3.26002"
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                        z3="-3.21077"/>
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                        id="a32"
                        x3="-6.88056"
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                        z3="0.78008"/>
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                        x3="-0.95201"
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                        z3="-0.64333"/>
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                        x3="-0.12687"
                        y3="1.08804"
                        z3="-0.69391"/>
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                        id="a35"
                        x3="1.18746"
                        y3="3.16711"
                        z3="-0.46404"/>
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                        id="a36"
                        x3="-0.17082"
                        y3="-4.07744"
                        z3="-0.44683"/>
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                        id="a37"
                        x3="4.76693"
                        y3="-3.8208"
                        z3="0.29084"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.77043"
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                        z3="1.98751"/>
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                        id="a39"
                        x3="5.61383"
                        y3="-0.0426"
                        z3="0.62046"/>
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                        id="a40"
                        x3="-4.18154"
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                        z3="-0.98642"/>
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                        x3="-2.47367"
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                        z3="2.95681"/>
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                        id="a42"
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                        y3="-6.1475"
                        z3="-0.24924"/>
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                        z3="0.1057"/>
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                        x3="-1.66459"
                        y3="-0.77805"
                        z3="-2.6274"/>
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                        id="a45"
                        x3="-4.27289"
                        y3="2.21193"
                        z3="2.59111"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.81592"
                        y3="2.15227"
                        z3="0.85463"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.5281"
                        y3="4.29401"
                        z3="0.53588"/>
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                        id="a48"
                        x3="-4.32771"
                        y3="0.54264"
                        z3="-2.93508"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.20977"
                        y3="0.00858"
                        z3="-4.21315"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.85432"
                        y3="1.49031"
                        z3="-3.27058"/>
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                        id="a51"
                        x3="-7.33056"
                        y3="0.65619"
                        z3="1.74241"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.72423"
                        y3="1.02797"
                        z3="0.07623"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.31081"
                        y3="0.06521"
                        z3="0.44088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
               </bondArray>
               <formula concise="C 24 H 21 N 5 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3540999999997</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/C24H21N5O2S/c1-25-22-14-15(29-32(2,30)31)9-11-21(22)28-24-17-6-3-4-8-20(17)27-23-16-7-5-13-26-19(16)12-10-18(23)24/h3-14,25,28-29H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,29,20,23,21,26,16,22,19,30,25,24,13,12,10,17,14,15,18,11,9,6,7,5,4,8,2,3,1/E:(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1,31.1/rA:53SO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s4;s9;s5s10;s9;s11;s5s12;s4;s10;s7s13;s6s15;s16s17;s12;s14;s15;s13;s8;s18s24;s22s24;s20;s21s27;s23;s7s29;s6;s1;s4;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s6;s8;s29;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5977.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=000183378.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183378</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 3 8 32 9 15 33 11 14 18 31 44 17 30 24 45 10 12 11 16 13 14 20 17 23 21 18 22 19 34 19 25 35 27 36 28 37 26 38 29 39 25 26 40 41 28 42 43 30 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4426 1.4414 1.7308 1.7399 1.4104 1.4472 1.032 1.3507 1.3732 1.4029 1.4814 1.0246 1.3766 1.3453 1.4143 1.0308 1.4133 1.4413 1.4426 1.4494 1.464 1.4269 1.4342 1.4191 1.4149 1.4423 1.4323 1.401 1.3536 1.092 1.4509 1.409 1.0918 1.3682 1.0922 1.3654 1.0913 1.3893 1.0932 1.3858 1.0949 1.4022 1.4151 1.0935 1.0853 1.4313 1.0882 1.0901 1.416 1.0864 1.0973 1.1054 1.1026 1.1042 1.1012 1.1018 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 2 3 3 8 9 9 15 11 18 18 31 17 1 1 24 4 4 10 9 9 11 5 5 10 9 9 14 11 11 17 5 5 12 4 4 18 10 10 19 7 7 13 6 6 15 16 16 17 12 12 27 14 14 28 15 15 26 13 13 29 8 8 25 18 18 24 22 22 24 20 20 28 21 21 27 23 23 30 7 7 29 6 6 6 48 48 49 1 1 1 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 4 4 4 5 6 6 6 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 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 8 32 8 32 32 15 33 33 14 31 44 44 30 24 45 45 10 12 12 11 16 16 10 13 13 14 20 20 17 23 23 12 21 21 18 22 22 19 34 34 13 19 19 15 25 25 17 35 35 27 36 36 28 37 37 26 38 38 29 39 39 25 26 26 24 40 40 24 41 41 28 42 42 27 43 43 30 46 46 29 47 47 48 49 50 49 50 50 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">120.9041 102.9116 110.2203 109.7548 108.6865 102.7624 122.1861 114.7676 110.8266 118.8641 119.651 115.6943 113.0084 118.2304 125.8628 118.4153 115.5522 123.5291 117.2138 119.0705 118.0238 124.0432 117.9077 123.2099 117.1283 119.6616 118.2524 123.925 117.8216 119.3217 122.4404 118.2379 122.4979 117.5672 119.9313 118.4435 121.5525 119.9934 122.5457 118.1583 119.2884 122.0613 118.158 119.7794 119.5582 121.6269 118.6664 120.6568 122.2337 117.1092 121.3215 118.7831 119.8954 120.0495 117.6312 122.3192 121.0958 119.3826 119.5192 119.5309 119.3366 121.1325 120.9032 118.4423 120.6399 120.3268 118.9435 120.6103 119.2507 119.9726 120.7765 120.4227 121.0803 118.497 120.4477 121.0489 118.5033 118.848 121.1221 120.0299 123.0911 116.2406 120.6683 110.4977 109.1282 113.3598 107.4448 107.6546 108.5691 113.4352 112.8028 113.7864 105.3643 105.6557 104.9904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">2 2 3 3 32 32 2 2 2 3 3 3 8 8 8 15 15 33 33 9 9 33 33 14 14 11 11 31 31 44 44 18 18 18 44 44 44 30 30 17 17 1 1 45 45 4 4 12 12 4 4 10 10 9 9 16 16 9 9 11 11 5 5 10 10 9 9 20 20 9 9 14 14 11 11 23 23 11 11 17 17 5 5 12 12 4 4 22 22 4 4 18 18 10 10 34 34 7 7 13 13 6 6 15 15 12 12 36 36 14 14 37 37 15 15 38 38 13 13 39 39 8 8 26 26 8 8 25 25 20 20 42 42 23 23 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">8 8 8 8 8 8 32 32 32 32 32 32 32 32 32 9 9 9 9 15 15 15 15 11 11 14 14 18 18 18 18 31 31 31 31 31 31 17 17 30 30 24 24 24 24 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 20 20 20 20 17 17 17 17 23 23 23 23 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 19 19 19 19 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">24 45 24 45 24 45 51 52 53 51 52 53 51 52 53 10 12 10 12 18 22 18 22 10 13 12 21 15 25 15 25 48 49 50 48 49 50 13 19 29 47 25 26 25 26 11 16 11 16 14 20 14 20 5 13 5 13 19 34 19 34 17 23 17 23 5 21 5 21 27 36 27 36 7 19 7 19 29 39 29 39 28 37 28 37 6 25 6 25 26 38 26 38 17 35 17 35 16 35 16 35 24 40 24 40 28 42 28 42 27 43 27 43 24 41 24 41 30 46 30 46 18 40 18 40 22 41 22 41 21 43 21 43 7 47 7 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-173.2809 1.7578 -43.3245 131.7142 72.1681 -112.7932 -33.1072 86.5954 -153.9364 -167.7246 -48.0221 71.4462 76.015 -164.2825 -44.8142 -41.8524 143.1694 179.2925 4.3144 133.9029 -47.287 -85.8299 92.9802 -0.0952 -179.9631 -1.8225 178.866 -162.7717 21.7164 -22.147 162.3412 -59.5903 -177.5217 61.3503 158.8044 40.873 -80.2549 0.0543 -179.5301 0.1062 -179.9316 11.1327 -167.4884 -164.0309 17.3479 -177.9307 0.1981 -3.0406 175.0883 176.5097 -3.8657 1.2987 -179.0767 2.5453 -177.59 -175.7002 4.1645 178.6951 -2.3148 -3.174 175.816 177.511 -2.4437 -2.3618 177.6835 1.2156 -179.4887 -178.4322 0.8635 179.6855 -0.2317 -0.6884 179.3945 179.8225 -0.5995 -0.2209 179.357 -179.8156 0.169 0.2293 -179.7862 178.888 -1.163 -0.4419 179.5071 2.0974 177.7422 -176.7318 -1.087 -177.8161 2.7475 0.9758 -178.4606 0.2334 -179.9972 -178.7457 1.0238 -178.7048 1.5144 1.701 -178.0799 175.3992 -8.5486 -0.1515 175.9007 0.0767 -179.9351 179.9929 -0.0189 -0.1881 179.9132 179.8654 -0.0333 0.3829 -179.4714 179.8185 -0.0357 -0.0818 179.9481 179.9339 -0.0362 -177.0706 6.9436 1.5202 -174.4655 176.9851 -3.1619 -1.6399 178.2132 0.3765 -179.7223 -179.6121 0.2892 -0.0928 179.9466 179.8777 -0.083</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">299</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 28441 NPrTT= 145725 LenC2= 22268 LenP2D= 67016.</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= 370 RedAO= T EigKep= 2.55D-04 NBF= 370</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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 19 out of a maximum of 299</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="153">0.00075 0.00139 0.00308 0.00739 0.00905 0.01177 0.01261 0.01357 0.01482 0.01559 0.01571 0.01612 0.01641 0.01654 0.01664 0.01690 0.01724 0.01745 0.01787 0.01841 0.01888 0.01913 0.01934 0.01956 0.01974 0.01988 0.01995 0.02003 0.02024 0.02036 0.02056 0.02063 0.02092 0.02101 0.02113 0.02142 0.02158 0.02183 0.02197 0.02207 0.02282 0.02299 0.02785 0.03129 0.06890 0.06971 0.06986 0.07306 0.08775 0.09045 0.11992 0.13918 0.14834 0.15278 0.15608 0.15777 0.15857 0.15935 0.15974 0.15989 0.15997 0.15998 0.16000 0.16000 0.16001 0.16004 0.16006 0.16018 0.16046 0.16057 0.16171 0.16431 0.17274 0.20600 0.21884 0.22086 0.22114 0.22336 0.22436 0.22521 0.22561 0.22845 0.23375 0.23715 0.24463 0.24520 0.24581 0.24770 0.24818 0.24974 0.25004 0.25015 0.25141 0.25474 0.26563 0.26836 0.28607 0.33010 0.33238 0.33350 0.33406 0.33430 0.33535 0.33597 0.33986 0.34253 0.34430 0.34465 0.34490 0.34582 0.34611 0.34663 0.34673 0.34829 0.35035 0.35199 0.35250 0.35478 0.36957 0.37160 0.37728 0.37948 0.38397 0.38989 0.39316 0.39419 0.39958 0.40254 0.41426 0.41461 0.42044 0.42471 0.42536 0.42588 0.43257 0.43434 0.43576 0.43926 0.44917 0.45421 0.45782 0.46544 0.47866 0.49055 0.49265 0.49671 0.51364 0.53034 0.53409 0.54603 0.57805 0.64884 0.99352</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.23270568D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00097762 0.00000055</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000077 0.00000073</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="289">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</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">0.000030 0.000004 0.003866 0.000978</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">-3.412970e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 3 8 32 9 15 33 11 14 18 31 44 17 30 24 45 10 12 11 16 13 14 20 17 23 21 18 22 19 34 19 25 35 27 36 28 37 26 38 29 39 25 26 40 41 28 42 43 30 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.6234 1.6269 1.8067 1.9098 1.4061 1.4374 1.0254 1.3622 1.3746 1.3957 1.4642 1.0222 1.3847 1.3541 1.422 1.0253 1.4331 1.4439 1.4536 1.4493 1.466 1.4534 1.4366 1.4364 1.4232 1.4359 1.4351 1.4092 1.3812 1.0922 1.4457 1.4211 1.0939 1.396 1.0972 1.3936 1.0943 1.4089 1.0951 1.4027 1.0935 1.417 1.4218 1.0933 1.0946 1.4327 1.0953 1.0954 1.4252 1.0945 1.0968 1.1058 1.1023 1.1102 1.0976 1.0989 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 2 3 3 8 9 9 15 11 18 18 31 17 1 1 24 4 4 10 9 9 11 5 5 10 9 9 14 11 11 17 5 5 12 4 4 18 10 10 19 7 7 13 6 6 15 16 16 17 12 12 27 14 14 28 15 15 26 13 13 29 8 8 25 18 18 24 22 22 24 20 20 28 21 21 27 23 23 30 7 7 29 6 6 6 48 48 49 1 1 1 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 4 4 4 5 6 6 6 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 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">3 8 32 8 32 32 15 33 33 14 31 44 44 30 24 45 45 10 12 12 11 16 16 10 13 13 14 20 20 17 23 23 12 21 21 18 22 22 19 34 34 13 19 19 15 25 25 17 35 35 27 36 36 28 37 37 26 38 38 29 39 39 25 26 26 24 40 40 24 41 41 28 42 42 27 43 43 30 46 46 29 47 47 48 49 50 49 50 50 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">121.1682 102.7119 109.9386 112.8369 106.9908 101.4775 127.03 114.8106 114.0428 117.9523 122.7562 115.5523 117.9296 117.3773 126.378 110.5059 121.2727 122.6517 118.4756 118.785 117.9075 123.2671 118.7564 123.9694 117.1234 118.8836 118.1005 123.5672 118.3276 120.1523 121.861 117.9856 123.1857 117.6919 119.1165 117.5866 122.6549 119.7259 121.825 119.0985 119.0763 122.8255 117.9131 119.2584 118.6975 122.0169 119.2813 121.0081 121.7158 117.276 121.1529 120.5062 118.2998 120.9958 116.9954 122.0076 121.2192 118.9925 119.7784 119.2002 118.3119 122.4879 121.813 117.6085 120.5782 120.028 120.1477 119.5991 119.153 120.3953 120.4313 120.2978 119.9648 119.7292 120.0338 120.2848 119.6721 118.9135 121.2427 119.8438 123.6967 115.8888 120.4144 110.819 109.1222 112.8252 107.8619 107.7393 108.323 105.789 105.4448 106.4629 112.8884 112.8725 112.6231</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">2 2 3 3 32 32 2 2 2 3 3 3 8 8 8 15 15 33 33 9 9 33 33 14 14 11 11 31 31 44 44 18 18 18 44 44 44 30 30 17 17 1 1 45 45 4 4 12 12 4 4 10 10 9 9 16 16 9 9 11 11 5 5 10 10 9 9 20 20 9 9 14 14 11 11 23 23 11 11 17 17 5 5 12 12 4 4 22 22 4 4 18 18 10 10 34 34 7 7 13 13 6 6 15 15 12 12 36 36 14 14 37 37 15 15 38 38 13 13 39 39 8 8 26 26 8 8 25 25 20 20 42 42 23 23 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">8 8 8 8 8 8 32 32 32 32 32 32 32 32 32 9 9 9 9 15 15 15 15 11 11 14 14 18 18 18 18 31 31 31 31 31 31 17 17 30 30 24 24 24 24 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 20 20 20 20 17 17 17 17 23 23 23 23 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 19 19 19 19 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 29 29 29 29 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">24 45 24 45 24 45 51 52 53 51 52 53 51 52 53 10 12 10 12 18 22 18 22 10 13 12 21 15 25 15 25 48 49 50 48 49 50 13 19 29 47 25 26 25 26 11 16 11 16 14 20 14 20 5 13 5 13 19 34 19 34 17 23 17 23 5 21 5 21 27 36 27 36 7 19 7 19 29 39 29 39 28 37 28 37 6 25 6 25 26 38 26 38 17 35 17 35 16 35 16 35 24 40 24 40 28 42 28 42 27 43 27 43 24 41 24 41 30 46 30 46 18 40 18 40 22 41 22 41 21 43 21 43 7 47 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-175.0603 -10.5032 -42.941 121.6162 71.204 -124.2388 -45.1949 74.6369 -165.5096 -178.5503 -58.7186 61.135 63.0158 -177.1525 -57.2989 -46.0706 137.3782 158.2884 -18.2627 146.9858 -35.0991 -57.2159 120.6992 -1.4758 -179.6855 -1.616 179.2747 -176.8202 2.4234 -19.1628 160.0808 -60.7218 -179.3517 60.1889 142.1192 23.4894 -96.97 0.0335 -179.3325 0.1988 -179.8893 16.7565 -163.0546 -146.2777 33.9113 -177.6681 -0.7298 -1.1272 175.8111 175.0497 -5.7506 -1.6372 177.5625 2.8556 -178.9642 -174.2244 3.9558 -179.7871 0.3598 -2.8735 177.2734 176.0265 -3.6019 -2.2778 178.0938 3.1739 -177.729 -176.0686 3.0286 178.1104 -4.2606 -2.6916 174.9374 -179.9529 -0.5951 -0.3102 179.0476 179.9938 0.0416 0.3576 -179.5945 177.9098 -1.6878 -1.2369 179.1655 -3.992 176.7433 178.0293 -1.2354 -176.6371 2.2201 1.235 -179.9078 -0.0434 179.8308 179.8097 -0.3161 -178.8122 1.3081 1.7984 -178.0812 -178.91 -4.383 0.3294 174.8563 0.5027 179.4517 -177.1773 1.7718 -0.9911 -179.8817 178.586 -0.3046 -0.3073 178.057 -179.1557 -0.7914 -0.1486 179.8835 179.8015 -0.1664 -179.2063 6.2366 0.5992 -173.9579 179.195 0.8313 -0.6185 -178.9822 1.3868 -179.7158 -177.5648 1.3327 -0.1428 179.9491 179.8255</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="-5.933272"
                                 y3="2.402554"
                                 z3="0.869846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.499778"
                                 y3="3.306701"
                                 z3="1.840725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.638262"
                                 y3="2.844863"
                                 z3="-0.469869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.569163"
                                 y3="-1.558691"
                                 z3="-0.604129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.619233"
                                 y3="-1.496057"
                                 z3="0.155569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.536876"
                                 y3="-0.397513"
                                 z3="-2.247659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.718323"
                                 y3="3.350106"
                                 z3="0.144739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.480117"
                                 y3="1.86659"
                                 z3="1.642259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.808343"
                                 y3="-1.484688"
                                 z3="-0.310565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.52434"
                                 y3="-0.269077"
                                 z3="-0.226132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.941245"
                                 y3="-0.333894"
                                 z3="0.03687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.52615"
                                 y3="-2.729499"
                                 z3="-0.198263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.708163"
                                 y3="0.904422"
                                 z3="0.184214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.934951"
                                 y3="-2.679259"
                                 z3="0.022912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.530495"
                                 y3="-0.643368"
                                 z3="-0.027558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.930531"
                                 y3="1.037947"
                                 z3="-0.425946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.052984"
                                 y3="2.151874"
                                 z3="0.015511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.507629"
                                 y3="-0.048244"
                                 z3="-0.889232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.639986"
                                 y3="2.185183"
                                 z3="-0.312465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.90824"
                                 y3="-4.02071"
                                 z3="-0.287769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.690708"
                                 y3="-3.903013"
                                 z3="0.129888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.53626"
                                 y3="-0.35374"
                                 z3="1.343141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.089573"
                                 y3="0.909781"
                                 z3="0.489986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.477759"
                                 y3="1.060712"
                                 z3="1.053923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.475756"
                                 y3="0.805976"
                                 z3="-0.324943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.491413"
                                 y3="0.491512"
                                 z3="1.893893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.642945"
                                 y3="-5.169814"
                                 z3="-0.179691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.057705"
                                 y3="-5.108629"
                                 z3="0.028694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.755785"
                                 y3="2.117984"
                                 z3="0.619553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.030651"
                                 y3="3.320745"
                                 z3="0.439336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.260021"
                                 y3="0.465113"
                                 z3="-3.210771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.880563"
                                 y3="0.945957"
                                 z3="0.780075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.952014"
                                 y3="-2.516201"
                                 z3="-0.643328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.126874"
                                 y3="1.08804"
                                 z3="-0.693908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.187455"
                                 y3="3.167107"
                                 z3="-0.464039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.170819"
                                 y3="-4.077439"
                                 z3="-0.446827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.766926"
                                 y3="-3.820796"
                                 z3="0.290839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.770433"
                                 y3="-0.793525"
                                 z3="1.987508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.613831"
                                 y3="-0.042599"
                                 z3="0.620461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.181535"
                                 y3="1.31596"
                                 z3="-0.986415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.473667"
                                 y3="0.710181"
                                 z3="2.956811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.170189"
                                 y3="-6.147504"
                                 z3="-0.249244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.613112"
                                 y3="-6.043506"
                                 z3="0.105695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.664587"
                                 y3="-0.778049"
                                 z3="-2.627404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.272887"
                                 y3="2.211926"
                                 z3="2.591105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.815915"
                                 y3="2.152274"
                                 z3="0.854625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.528098"
                                 y3="4.294008"
                                 z3="0.535875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.327711"
                                 y3="0.542636"
                                 z3="-2.93508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.209768"
                                 y3="0.008577"
                                 z3="-4.213153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.854319"
                                 y3="1.49031"
                                 z3="-3.270583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.33056"
                                 y3="0.656194"
                                 z3="1.742406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.724234"
                                 y3="1.02797"
                                 z3="0.076227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.310811"
                                 y3="0.065212"
                                 z3="0.440883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a45" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 21 N 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.3540999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21N5O2S/c1-25-22-14-15(29-32(2,30)31)9-11-21(22)28-24-17-6-3-4-8-20(17)27-23-16-7-5-13-26-19(16)12-10-18(23)24/h3-14,25,28-29H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,29,20,23,21,26,16,22,19,30,25,24,13,12,10,17,14,15,18,11,9,6,7,5,4,8,2,3,1/E:(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1,31.1/rA:53SO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s4;s9;s5s10;s9;s11;s5s12;s4;s10;s7s13;s6s15;s16s17;s12;s14;s15;s13;s8;s18s24;s22s24;s20;s21s27;s23;s7s29;s6;s1;s4;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s6;s8;s29;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1954386 0.0685684 0.0559553</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-14.02269 -13.98994 -13.98428 -9.96957 -9.96589 -9.95679 -9.94828 -9.94523 -9.94271 -9.94243 -9.93813 -9.93289 -9.93118 -9.92540 -9.92258 -9.92025 -9.91622 -9.91515 -9.91502 -9.91240 -9.91067 -9.90724 -9.90722 -9.90680 -9.90597 -9.90318 -9.90062 -7.95629 -5.97615 -5.97355 -5.97167 -1.11480 -0.99076 -0.89259 -0.87750 -0.87075 -0.86259 -0.85448 -0.78779 -0.77875 -0.76295 -0.75504 -0.73449 -0.72386 -0.69384 -0.69006 -0.68443 -0.68010 -0.66356 -0.63697 -0.61311 -0.60437 -0.58780 -0.57578 -0.56666 -0.55967 -0.55368 -0.54160 -0.52812 -0.51562 -0.50758 -0.50390 -0.48305 -0.47140 -0.46672 -0.45899 -0.45548 -0.45011 -0.43950 -0.42882 -0.42522 -0.41854 -0.41310 -0.41283 -0.40430 -0.40080 -0.40018 -0.39785 -0.39368 -0.38913 -0.38558 -0.38499 -0.37535 -0.36363 -0.36120 -0.35862 -0.35433 -0.35199 -0.33925 -0.33689 -0.32390 -0.32172 -0.31593 -0.31428 -0.30814 -0.30363 -0.29378 -0.28460 -0.28228 -0.28022 -0.27141 -0.26348 -0.26156 -0.23916 -0.23322 -0.21837 -0.20736 -0.20099 -0.19546 -0.18820 -0.17491</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.09344 -0.07533 -0.04485 -0.04370 -0.03433 -0.03162 -0.02651 -0.00657 0.01011 0.01495 0.03388 0.04470 0.04798 0.05903 0.06096 0.06905 0.08417 0.08788 0.10285 0.10398 0.10587 0.11365 0.11436 0.11655 0.12332 0.12856 0.13083 0.13819 0.13930 0.14657 0.15024 0.15121 0.15536 0.15613 0.16148 0.16319 0.16672 0.17069 0.18438 0.18778 0.19140 0.19481 0.20018 0.20514 0.20777 0.21556 0.22055 0.22291 0.22537 0.22839 0.23116 0.23475 0.23902 0.24161 0.24627 0.24689 0.25053 0.25725 0.26146 0.26855 0.26924 0.27515 0.27919 0.28457 0.28770 0.29642 0.29888 0.30120 0.30473 0.31187 0.31205 0.32064 0.32676 0.33254 0.33388 0.34167 0.34477 0.34525 0.34742 0.34931 0.35807 0.35914 0.36353 0.36455 0.37015 0.37449 0.37637 0.37876 0.38136 0.38229 0.39032 0.39359 0.39687 0.40365 0.40545 0.40779 0.41619 0.41689 0.41792 0.42551 0.43045 0.43487 0.43933 0.44718 0.44796 0.45145 0.45529 0.45994 0.47250 0.48001 0.48335 0.49359 0.50454 0.50577 0.51050 0.51284 0.52376 0.52886 0.53693 0.54658 0.54714 0.55237 0.55868 0.57261 0.58130 0.58516 0.59017 0.59935 0.60112 0.60931 0.61144 0.61621 0.62107 0.62964 0.63227 0.64414 0.65212 0.65387 0.65637 0.66377 0.67406 0.68071 0.68404 0.69421 0.69724 0.71196 0.71642 0.73364 0.73719 0.73904 0.74068 0.74903 0.75718 0.77406 0.79132 0.80104 0.81585 0.82641 0.83093 0.84651 0.85855 0.86551 0.88535 0.89110 0.89341 0.90734 0.92025 0.92415 0.94023 0.94700 0.95425 0.95603 0.96523 0.97302 0.98558 0.99262 0.99912 1.01249 1.02057 1.02396 1.03486 1.04317 1.04812 1.05745 1.05971 1.07147 1.08074 1.08469 1.10269 1.11375 1.12316 1.12585 1.14344 1.15272 1.15971 1.17040 1.18814 1.19167 1.21113 1.23497 1.24689 1.27062 1.28065 1.28620 1.32530 1.35770 1.36844 1.40203 1.43097 1.46094 1.48384 1.48761 1.51326 1.52339 1.55203 1.56970 1.59408 1.63155 5.03893 5.05336 5.14614 7.27039 22.26322 22.33761 22.43622 22.47969 22.51699 22.52687 22.54253 22.56183 22.56229 22.58000 22.59428 22.61000 22.62370 22.67227 22.67504 22.68489 22.70082 22.72458 22.73862 22.77005 22.78267 22.79678 22.80295 22.82305 31.50311 31.53180 31.55413 31.56210 31.59766 41.49586 41.51472 191.51356</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="370">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</array>
                     <array dataType="xsd:string"
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.905211"
                                 y3="3.277561"
                                 z3="1.9175">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.215414"
                                 y3="2.572245"
                                 z3="-0.736357">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.481951"
                                 y3="-1.272191"
                                 z3="-0.689895">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.714196"
                                 y3="-1.529315"
                                 z3="0.181838">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.510732"
                                 y3="-0.31481"
                                 z3="-2.319421">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.105363"
                                 y3="3.343653"
                                 z3="0.281549">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.614653"
                                 y3="1.933012"
                                 z3="1.548718">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.882721"
                                 y3="-1.322409"
                                 z3="-0.354857">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.684812"
                                 y3="-0.144889"
                                 z3="-0.200467">
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                           <atom elementType="C"
                                 id="a11"
                                 x3="3.097135"
                                 y3="-0.317883"
                                 z3="0.096701">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.514704"
                                 y3="-2.614949"
                                 z3="-0.233618">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.932817"
                                 y3="0.872329"
                                 z3="0.281677">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.94788"
                                 y3="-2.656607"
                                 z3="0.004551">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.483926"
                                 y3="-0.417895"
                                 z3="-0.113499">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.171274"
                                 y3="1.197199"
                                 z3="-0.389066">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.367423"
                                 y3="2.18297"
                                 z3="0.121034">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.547578"
                                 y3="0.028636"
                                 z3="-0.967101">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.972659"
                                 y3="2.311803"
                                 z3="-0.236666">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.801443"
                                 y3="-3.859016"
                                 z3="-0.319106">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.60697"
                                 y3="-3.930149"
                                 z3="0.079649">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.477582"
                                 y3="-0.048684"
                                 z3="1.246485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.313373"
                                 y3="0.776692"
                                 z3="0.613776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.578197"
                                 y3="1.160265"
                                 z3="0.956433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.594826"
                                 y3="0.817028"
                                 z3="-0.418246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.512968"
                                 y3="0.733151"
                                 z3="1.795751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.46944"
                                 y3="-5.081799"
                                 z3="-0.233541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.889412"
                                 y3="-5.118151"
                                 z3="-0.046624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.060824"
                                 y3="1.952275"
                                 z3="0.777659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.413924"
                                 y3="3.210106"
                                 z3="0.602981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.511598"
                                 y3="0.14914"
                                 z3="-3.282186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.070592"
                                 y3="0.519827"
                                 z3="1.043012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.854944"
                                 y3="-2.132259"
                                 z3="-1.105321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.120914"
                                 y3="1.331251"
                                 z3="-0.656822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.583828"
                                 y3="3.323919"
                                 z3="-0.382123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.291467"
                                 y3="-3.868961"
                                 z3="-0.415061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.688466"
                                 y3="-3.920685"
                                 z3="0.246095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.659305"
                                 y3="-0.394858"
                                 z3="1.886653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.750905"
                                 y3="-0.218602"
                                 z3="0.730718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.366765"
                                 y3="1.235048"
                                 z3="-1.069907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.51094"
                                 y3="0.985585"
                                 z3="2.86082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.905128"
                                 y3="-6.018748"
                                 z3="-0.292136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.403793"
                                 y3="-6.083369"
                                 z3="0.014456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.595858"
                                 y3="-0.596405"
                                 z3="-2.678045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.418895"
                                 y3="2.59195"
                                 z3="2.309496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.124092"
                                 y3="1.917713"
                                 z3="1.034882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.974635"
                                 y3="4.144705"
                                 z3="0.726024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.520996"
                                 y3="-0.203991"
                                 z3="-3.000733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.274308"
                                 y3="-0.262987"
                                 z3="-4.27664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.550745"
                                 y3="1.255717"
                                 z3="-3.363236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.111252"
                                 y3="0.325095"
                                 z3="2.122407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.066297"
                                 y3="0.617543"
                                 z3="0.588542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.428281"
                                 y3="-0.190637"
                                 z3="0.504827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a45" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 21 N 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.3540999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21N5O2S/c1-25-22-14-15(29-32(2,30)31)9-11-21(22)28-24-17-6-3-4-8-20(17)27-23-16-7-5-13-26-19(16)12-10-18(23)24/h3-14,25,28-29H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,29,20,23,21,26,16,22,19,30,25,24,13,12,10,17,14,15,18,11,9,6,7,5,4,8,2,3,1/E:(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1,31.1/rA:53SO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s4;s9;s5s10;s9;s11;s5s12;s4;s10;s7s13;s6s15;s16s17;s12;s14;s15;s13;s8;s18s24;s22s24;s20;s21s27;s23;s7s29;s6;s1;s4;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s6;s8;s29;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1945737 0.0637157 0.0527363</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= 343 344 344 344 345 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 28441 NPrTT= 145725 LenC2= 21939 LenP2D= 65821.</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= 370 RedAO= T EigKep= 2.81D-04 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 341 342 342 342 342 MxSgAt= 53 MxSgA2= 53.</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">-1746.64922682178</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1746.67155235946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022325537684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.12644483730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.454892477839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.16655162737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040106790064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.34419858169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177646954327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.35976056738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015561985689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36325480396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003494236580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36440857260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001153768641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36452467140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116098794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36452743946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002768062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36418041253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000347026926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36421400417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033591641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36420471279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009291380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36421509881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010386020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36421551576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000416949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36421552236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36421552268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36421552292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.36421552293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1747.36421552</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">1.741796584616e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.046627573015e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.787307697123e+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=      433796 IEndB=      433796 NGot=   939524096 MDV=   939244211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244211 LenY=   939106870</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">-1.13208092e+00 -2.61548343e+00 -1.31439695e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038740295 -0.112182872 0.049027986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078170079 0.119273233 0.125295442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036236041 0.058420302 -0.178809770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002269268 -0.000212506 0.007393644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010735636 -0.006202176 0.001381480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001092159 0.014365704 -0.007434891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006330893 0.009386884 -0.001649282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037272637 -0.012167608 0.020994284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009872872 -0.015085276 -0.008126452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001504100 0.012145255 0.000278767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002786060 -0.002116013 0.002466482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006835992 -0.002097175 -0.000268781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004043392 -0.008923375 -0.000922554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015909628 0.003715185 0.002968338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002955140 0.000299284 -0.008062343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017817572 -0.019020734 -0.005281554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004806751 0.007482493 -0.000585963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004584457 -0.015469620 -0.001156608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016513919 0.018738981 0.002568849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012441813 0.019127213 -0.002122243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006115162 0.021684229 0.000939164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008467208 -0.004903417 -0.000885723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002412334 -0.014582412 0.000532802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004866501 0.001907027 0.004092738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004034903 0.002249848 -0.011160128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005898928 0.006198071 0.004385334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009321225 -0.016643341 0.001158920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007789737 -0.020269076 -0.001476561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006360800 0.007198219 0.001281230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002326899 0.005330808 0.000376378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004366838 -0.007317575 0.001456787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044317725 -0.071107805 -0.005302192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005187073 0.005020095 -0.004811967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000568477 0.001256409 0.000906859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285903 0.001266613 -0.000369770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002811341 -0.005304336 0.000098327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001505668 0.001516605 0.000399791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001531861 -0.001376810 -0.000167672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002818047 -0.000432733 -0.000641837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313278 0.000011340 0.002621083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001452623 0.001169412 0.006940490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003531553 -0.003656879 -0.000405218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002718981 -0.002733307 0.000457580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001471688 -0.004162936 0.005798718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010260707 0.002283593 -0.006367553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005349669 0.000482882 0.001245016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000242803 -0.000092837 -0.000063384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000877104 -0.000905376 -0.001345952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000418181 -0.000568441 0.000154452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001725293 0.003278025 0.000864434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005617103 0.007981809 0.004486128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001890603 0.010056903 -0.002074428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007667842 0.005688214 -0.001078678</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.178809770</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025706710</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44539597636</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44541237753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016401179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44540559978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006777757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44541299203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007392249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44541317451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44541324711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44541325415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44541325418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44541325429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44541325428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1747.44541325</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.739807977190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.033252276251e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.721902365631e+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=      433796 IEndB=      433796 NGot=   939524096 MDV=   939244211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244211 LenY=   939106870</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="370">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="370">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="370">-88.325529 -18.778011 -18.777796 -14.051790 -14.045554 -14.029286 -13.995000 -13.990740 -9.973930 -9.969646 -9.963546 -9.963246 -9.952732 -9.950191 -9.947053 -9.942540 -9.939310 -9.934898 -9.931210 -9.928452 -9.923608 -9.921148 -9.919488 -9.919223 -9.917799 -9.915162 -9.912888 -9.912471 -9.912376 -9.910958 -9.909830 -9.906691 -7.915633 -5.935166 -5.934635 -5.932550 -0.995236 -0.896534 -0.895656 -0.872428 -0.863802 -0.860800 -0.857145 -0.783664 -0.774704 -0.760509 -0.734700 -0.730122 -0.721629 -0.692020 -0.690142 -0.683733 -0.679306 -0.661241 -0.640114 -0.616760 -0.605782 -0.589632 -0.578694 -0.567806 -0.562722 -0.551708 -0.538444 -0.521017 -0.513578 -0.506085 -0.491588 -0.487108 -0.470262 -0.462210 -0.458177 -0.450250 -0.449266 -0.440085 -0.429454 -0.429144 -0.420044 -0.418523 -0.413101 -0.407892 -0.402424 -0.399565 -0.397759 -0.395385 -0.391682 -0.385378 -0.383799 -0.373861 -0.366368 -0.361849 -0.358911 -0.356427 -0.353640 -0.340720 -0.336704 -0.326142 -0.320929 -0.319307 -0.314085 -0.311304 -0.301406 -0.284242 -0.270921 -0.265798 -0.262501 -0.256342 -0.254922 -0.250536 -0.241288 -0.234995 -0.218948 -0.208350 -0.207104 -0.200967 -0.193451 -0.171419 -0.100746 -0.096944 -0.080323 -0.052057 -0.048378 -0.043296 -0.038664 -0.034727 -0.021504 -0.011594 0.007425 0.008068 0.031359 0.051804 0.059673 0.066403 0.075295 0.082463 0.097179 0.099695 0.102723 0.107925 0.108871 0.113283 0.118954 0.124280 0.126242 0.132332 0.134631 0.135730 0.138457 0.145996 0.146998 0.151947 0.156665 0.162725 0.163026 0.164650 0.172817 0.178393 0.181750 0.188542 0.191358 0.199054 0.202365 0.208702 0.211262 0.218782 0.221919 0.223920 0.224669 0.227408 0.232076 0.233288 0.238657 0.241830 0.248436 0.249450 0.254613 0.262134 0.265083 0.269949 0.276391 0.276609 0.280793 0.290064 0.294770 0.296636 0.303117 0.304307 0.309463 0.316289 0.320177 0.326861 0.331901 0.336647 0.339805 0.342806 0.343583 0.345417 0.354514 0.357398 0.358171 0.360834 0.363369 0.369809 0.372155 0.372656 0.375096 0.379716 0.385244 0.388220 0.388598 0.394009 0.398646 0.402740 0.409796 0.410854 0.413795 0.416793 0.417772 0.422148 0.432689 0.436688 0.441629 0.443017 0.446690 0.448721 0.457025 0.468581 0.480594 0.486229 0.491840 0.497028 0.499802 0.503279 0.508402 0.519108 0.522520 0.533479 0.536513 0.542700 0.547463 0.560247 0.569369 0.575714 0.578412 0.589715 0.598257 0.600218 0.603053 0.609444 0.617270 0.621834 0.624243 0.637489 0.644830 0.646000 0.649341 0.659410 0.666577 0.672638 0.676284 0.680669 0.683425 0.695418 0.705143 0.714878 0.715827 0.728784 0.731438 0.737598 0.754382 0.768741 0.777085 0.782629 0.792701 0.815499 0.826008 0.837589 0.850080 0.854147 0.883149 0.888963 0.898960 0.905687 0.910379 0.923063 0.935392 0.938837 0.943961 0.946598 0.955083 0.966969 0.974165 0.978713 0.993267 1.002533 1.005516 1.013846 1.016518 1.024702 1.043055 1.050909 1.055420 1.060926 1.067543 1.076093 1.085815 1.111428 1.114687 1.118593 1.129952 1.138366 1.147010 1.168395 1.177635 1.188224 1.193119 1.220792 1.231752 1.266352 1.272075 1.284763 1.306310 1.311157 1.334713 1.373244 1.422659 1.431944 1.470907 1.477861 1.488107 1.502933 1.521603 1.545229 1.573781 1.586040 5.039283 5.043605 5.072890 7.253962 22.258302 22.325551 22.433811 22.475613 22.496573 22.522156 22.535302 22.557815 22.562873 22.568195 22.588925 22.604686 22.612986 22.659784 22.663319 22.675937 22.693374 22.711580 22.725955 22.756885 22.760847 22.777383 22.785668 22.805047 31.485221 31.523397 31.548748 31.558992 31.589949 41.404189 41.428873 191.476470</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="370">121.098690 29.118808 29.119086 22.045655 22.045633 22.046785 22.046031 22.044921 15.954859 15.956983 15.953957 15.955244 15.955290 15.952658 15.953292 15.953313 15.958209 15.955502 15.952466 15.952707 15.954451 15.951971 15.955634 15.954308 15.955696 15.953942 15.954957 15.953462 15.954813 15.953901 15.953018 15.953580 18.408496 17.471811 17.475409 17.478671 2.553982 1.789759 2.836823 1.783922 1.895821 1.950470 1.911949 1.546744 1.658634 1.662689 1.729150 1.773709 1.664026 1.627891 1.642163 1.719983 1.738469 1.718417 1.608532 1.953554 1.798213 1.638587 1.613856 1.549070 1.565613 1.605239 1.598424 1.333547 1.484867 1.420962 1.735221 1.573863 1.430055 1.413157 1.343481 1.505720 1.770623 1.519266 1.448454 1.473537 1.383922 1.293763 1.378427 1.166079 1.331222 1.276162 1.567811 2.069430 1.294646 1.417807 1.127008 1.392423 1.402162 1.216523 1.167337 1.286631 1.240819 1.409606 1.407260 1.353821 1.375733 1.231068 1.547176 1.456862 1.361876 1.171234 2.023642 1.420380 1.249794 2.159319 2.227859 2.282232 1.424072 1.295213 1.307934 1.676516 1.699137 1.884651 1.423641 1.610137 1.566053 3.298853 1.535614 2.473351 1.513555 2.147320 1.555994 1.606148 2.449762 1.718311 2.585505 1.796429 1.451790 1.743757 1.311407 1.284841 1.318786 1.371139 1.414170 1.361193 1.557850 1.758267 1.332098 1.263528 1.247570 1.270811 1.117535 1.102704 1.381627 1.225851 1.184397 1.423369 1.665608 1.579561 1.580974 1.403408 1.647300 1.109045 1.384371 1.624963 1.583699 1.749794 1.460648 1.380768 1.354918 1.414032 1.386904 1.368485 1.637027 1.405766 1.793022 1.381516 1.332946 1.624860 1.374155 1.455350 1.650976 1.427335 1.416568 1.615810 1.592754 1.371702 1.682548 1.341797 1.769928 1.542213 1.863414 1.612437 1.726958 1.647650 1.579120 1.644239 1.571991 1.545817 1.589468 1.916384 1.558681 1.843526 1.755835 1.832558 1.779986 2.017258 2.020455 1.724085 1.755527 1.765600 2.003224 1.656788 1.577687 1.964150 1.672064 1.989108 1.678966 2.116311 1.955611 1.790584 2.285787 2.040618 1.984193 2.138761 1.915208 2.361178 1.973918 2.055113 1.965879 2.182853 2.187114 2.154422 1.858479 2.185992 2.095659 2.313889 1.986045 2.440335 1.996844 1.987221 2.065778 2.278910 2.245361 2.465503 2.270723 2.153960 2.342367 2.191730 2.474737 2.686757 2.439367 2.410672 2.332951 2.133764 2.151117 2.484619 2.516299 2.587532 2.505843 2.519966 2.979402 2.499370 2.265268 2.743477 2.403110 2.447210 2.297186 2.646963 2.475883 2.616768 2.519853 2.268265 2.210997 2.456083 2.379392 2.232437 2.487093 2.512385 2.584154 2.358789 2.442897 2.359452 2.265902 2.619420 2.826492 2.550398 2.891806 2.971719 2.600485 2.724508 2.759955 2.614544 2.833019 2.759251 2.715933 2.876721 2.776973 2.726676 2.861798 2.819083 2.902519 2.782463 2.739549 2.685187 2.770808 2.846754 2.755828 2.659323 2.857342 2.617781 2.703478 2.735324 2.816765 2.898365 2.837082 2.869825 2.918383 2.685225 2.988057 2.833544 2.917635 2.777233 2.664783 3.091461 2.819727 2.780208 3.078186 3.184925 3.261000 2.923394 3.704818 3.538469 3.212731 3.288778 3.430337 3.226597 3.691056 3.767332 3.426519 4.153475 4.217451 4.193233 13.860000 13.811184 13.881321 29.689388 57.412500 57.409431 57.407183 57.409399 57.395424 57.410593 57.392659 57.401733 57.399834 57.410956 57.405816 57.405738 57.409166 57.408758 57.400007 57.399564 57.404449 57.398649 57.400757 57.397357 57.392547 57.384118 57.387054 57.380696 80.071070 80.071413 80.068683 80.068997 80.067522 105.857289 105.854273 495.258240</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.739807977190D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21548S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T19:37:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="370">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="370">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  <atom elementType="H"
                        id="a34"
                        x3="0.12091409"
                        y3="1.33125084"
                        z3="-0.65682223"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.58382779"
                        y3="3.32391902"
                        z3="-0.38212264"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.29146727"
                        y3="-3.86896105"
                        z3="-0.41506147"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.68846632"
                        y3="-3.92068499"
                        z3="0.24609533"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.65930519"
                        y3="-0.39485819"
                        z3="1.88665343"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.75090544"
                        y3="-0.21860186"
                        z3="0.73071755"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.36676509"
                        y3="1.2350483"
                        z3="-1.06990747"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.51094001"
                        y3="0.98558473"
                        z3="2.86081964"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.90512761"
                        y3="-6.01874848"
                        z3="-0.29213564"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.40379299"
                        y3="-6.08336886"
                        z3="0.01445586"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.59585753"
                        y3="-0.5964046"
                        z3="-2.67804546"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.41889473"
                        y3="2.59195029"
                        z3="2.30949641"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.12409218"
                        y3="1.91771335"
                        z3="1.03488241"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.97463521"
                        y3="4.14470452"
                        z3="0.72602379"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.52099633"
                        y3="-0.20399137"
                        z3="-3.00073253"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.27430794"
                        y3="-0.26298717"
                        z3="-4.27664043"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.55074512"
                        y3="1.25571726"
                        z3="-3.36323635"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.11125199"
                        y3="0.32509482"
                        z3="2.1224065"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.06629721"
                        y3="0.61754252"
                        z3="0.58854244"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.42828112"
                        y3="-0.19063686"
                        z3="0.50482731"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3540999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H21N5O2S/c1-25-22-14-15(29-32(2,30)31)9-11-21(22)28-24-17-6-3-4-8-20(17)27-23-16-7-5-13-26-19(16)12-10-18(23)24/h3-14,25,28-29H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,29,20,23,21,26,16,22,19,30,25,24,13,12,10,17,14,15,18,11,9,6,7,5,4,8,2,3,1/E:(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1,31.1/rA:53SO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s4;s9;s5s10;s9;s11;s5s12;s4;s10;s7s13;s6s15;s16s17;s12;s14;s15;s13;s8;s18s24;s22s24;s20;s21s27;s23;s7s29;s6;s1;s4;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s6;s8;s29;s30;s31;s31;s31;s32;s32;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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183378</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-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">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H21N5O2S)]</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="S"
                        id="a1"
                        x3="-6.25505"
                        y3="2.23643"
                        z3="0.85504"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.90521"
                        y3="3.27756"
                        z3="1.9175"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.21541"
                        y3="2.57225"
                        z3="-0.73636"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.48195"
                        y3="-1.27219"
                        z3="-0.6899"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.7142"
                        y3="-1.52932"
                        z3="0.18184"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.51073"
                        y3="-0.31481"
                        z3="-2.31942"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.10536"
                        y3="3.34365"
                        z3="0.28155"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.61465"
                        y3="1.93301"
                        z3="1.54872"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.88272"
                        y3="-1.32241"
                        z3="-0.35486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.68481"
                        y3="-0.14489"
                        z3="-0.20047"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.09714"
                        y3="-0.31788"
                        z3="0.0967"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5147"
                        y3="-2.61495"
                        z3="-0.23362"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.93282"
                        y3="0.87233"
                        z3="0.28168"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.94788"
                        y3="-2.65661"
                        z3="0.00455"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.48393"
                        y3="-0.4179"
                        z3="-0.1135"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.17127"
                        y3="1.1972"
                        z3="-0.38907"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.36742"
                        y3="2.18297"
                        z3="0.12103"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.54758"
                        y3="0.02864"
                        z3="-0.9671"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.97266"
                        y3="2.3118"
                        z3="-0.23667"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.80144"
                        y3="-3.85902"
                        z3="-0.31911"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.60697"
                        y3="-3.93015"
                        z3="0.07965"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.47758"
                        y3="-0.04868"
                        z3="1.24649"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.31337"
                        y3="0.77669"
                        z3="0.61378"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.5782"
                        y3="1.16027"
                        z3="0.95643"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.59483"
                        y3="0.81703"
                        z3="-0.41825"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.51297"
                        y3="0.73315"
                        z3="1.79575"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.46944"
                        y3="-5.0818"
                        z3="-0.23354"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.88941"
                        y3="-5.11815"
                        z3="-0.04662"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.06082"
                        y3="1.95228"
                        z3="0.77766"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.41392"
                        y3="3.21011"
                        z3="0.60298"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.5116"
                        y3="0.14914"
                        z3="-3.28219"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.07059"
                        y3="0.51983"
                        z3="1.04301"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.85494"
                        y3="-2.13226"
                        z3="-1.10532"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.12091"
                        y3="1.33125"
                        z3="-0.65682"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.58383"
                        y3="3.32392"
                        z3="-0.38212"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.29147"
                        y3="-3.86896"
                        z3="-0.41506"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.68847"
                        y3="-3.92069"
                        z3="0.2461"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.65931"
                        y3="-0.39486"
                        z3="1.88665"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.75091"
                        y3="-0.2186"
                        z3="0.73072"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.36677"
                        y3="1.23505"
                        z3="-1.06991"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.51094"
                        y3="0.98559"
                        z3="2.86082"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.90513"
                        y3="-6.01875"
                        z3="-0.29214"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.40379"
                        y3="-6.08337"
                        z3="0.01446"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.59586"
                        y3="-0.59641"
                        z3="-2.67805"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.4189"
                        y3="2.59195"
                        z3="2.3095"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.12409"
                        y3="1.91771"
                        z3="1.03488"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.97464"
                        y3="4.14471"
                        z3="0.72602"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.5210"
                        y3="-0.20399"
                        z3="-3.00073"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.27431"
                        y3="-0.26299"
                        z3="-4.27664"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.55075"
                        y3="1.25572"
                        z3="-3.36324"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.11125"
                        y3="0.3251"
                        z3="2.12241"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.0663"
                        y3="0.61754"
                        z3="0.58854"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.42828"
                        y3="-0.19064"
                        z3="0.50483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
               </bondArray>
               <formula concise="C 24 H 21 N 5 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3540999999997</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/C24H21N5O2S/c1-25-22-14-15(29-32(2,30)31)9-11-21(22)28-24-17-6-3-4-8-20(17)27-23-16-7-5-13-26-19(16)12-10-18(23)24/h3-14,25,28-29H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,29,20,23,21,26,16,22,19,30,25,24,13,12,10,17,14,15,18,11,9,6,7,5,4,8,2,3,1/E:(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1,31.1/rA:53SO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s4;s9;s5s10;s9;s11;s5s12;s4;s10;s7s13;s6s15;s16s17;s12;s14;s15;s13;s8;s18s24;s22s24;s20;s21s27;s23;s7s29;s6;s1;s4;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s6;s8;s29;s30;s31;s31;s31;s32;s32;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-7160.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=000183378-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">000183378</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000156 0.000045 0.084144 0.023757</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.755654e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3123.3669858275</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">864</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">116</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">C24H21N5O2S</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="S"
                                 id="a1"
                                 x3="-6.173243"
                                 y3="-0.758273"
                                 z3="-0.487852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.078936"
                                 y3="-1.78414"
                                 z3="-1.361241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.169615"
                                 y3="-0.813309"
                                 z3="1.138133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.303036"
                                 y3="1.500774"
                                 z3="0.50232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.416381"
                                 y3="0.60491"
                                 z3="-0.341183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.848021"
                                 y3="1.346428"
                                 z3="2.245024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.648838"
                                 y3="-4.164168"
                                 z3="0.417462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.527305"
                                 y3="-0.975557"
                                 z3="-1.200481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.631506"
                                 y3="1.168562"
                                 z3="0.183096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.129916"
                                 y3="-0.173485"
                                 z3="0.248197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.534577"
                                 y3="-0.392999"
                                 z3="-0.054513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.545866"
                                 y3="2.234252"
                                 z3="-0.153074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.061796"
                                 y3="-1.760407"
                                 z3="-0.016829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.941564"
                                 y3="1.894444"
                                 z3="-0.37446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.887148"
                                 y3="0.820753"
                                 z3="0.069837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.320861"
                                 y3="-1.302863"
                                 z3="0.661024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.208972"
                                 y3="-2.852309"
                                 z3="0.362243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.00191"
                                 y3="0.792684"
                                 z3="0.973109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.833421"
                                 y3="-2.584239"
                                 z3="0.717084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.147494"
                                 y3="3.60703"
                                 z3="-0.296374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.879074"
                                 y3="2.943554"
                                 z3="-0.661498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.005339"
                                 y3="0.230849"
                                 z3="-1.204509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.416451"
                                 y3="-2.052432"
                                 z3="-0.340868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.322339"
                                 y3="-0.378904"
                                 z3="-0.73762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.219837"
                                 y3="0.191137"
                                 z3="0.555585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.210211"
                                 y3="-0.367301"
                                 z3="-1.623415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.081444"
                                 y3="4.60369"
                                 z3="-0.584724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.464483"
                                 y3="4.270796"
                                 z3="-0.754911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.861965"
                                 y3="-3.381367"
                                 z3="-0.286228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.942743"
                                 y3="-4.401099"
                                 z3="0.096279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.902852"
                                 y3="1.30577"
                                 z3="3.259705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.567538"
                                 y3="1.04316"
                                 z3="-0.984385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.154182"
                                 y3="2.483131"
                                 z3="0.755769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.276225"
                                 y3="-1.136676"
                                 z3="0.93312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.221864"
                                 y3="-3.435018"
                                 z3="1.031567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.090595"
                                 y3="3.891219"
                                 z3="-0.219178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.923047"
                                 y3="2.65032"
                                 z3="-0.80834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.146662"
                                 y3="0.257838"
                                 z3="-1.883608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.072164"
                                 y3="-1.224303"
                                 z3="-0.623646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.050052"
                                 y3="0.086497"
                                 z3="1.259208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.297003"
                                 y3="-0.793485"
                                 z3="-2.627871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.754895"
                                 y3="5.642979"
                                 z3="-0.698733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.189342"
                                 y3="5.061688"
                                 z3="-0.976346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.883038"
                                 y3="1.461719"
                                 z3="2.561912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.512954"
                                 y3="-1.783516"
                                 z3="-1.831592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.896059"
                                 y3="-3.64391"
                                 z3="-0.530391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.264563"
                                 y3="-5.448445"
                                 z3="0.146375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.808419"
                                 y3="1.83307"
                                 z3="2.906571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.547969"
                                 y3="1.815918"
                                 z3="4.170145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.198624"
                                 y3="0.27095"
                                 z3="3.53225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.591146"
                                 y3="1.05215"
                                 z3="-2.081667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.54537"
                                 y3="1.263501"
                                 z3="-0.534035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.761658"
                                 y3="1.663967"
                                 z3="-0.569509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a45" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 21 N 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.3540999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21N5O2S/c1-25-22-14-15(29-32(2,30)31)9-11-21(22)28-24-17-6-3-4-8-20(17)27-23-16-7-5-13-26-19(16)12-10-18(23)24/h3-14,25,28-29H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,29,20,23,21,26,16,22,19,30,25,24,13,12,10,17,14,15,18,11,9,6,7,5,4,8,2,3,1/E:(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1,31.1/rA:53SO1O1NN2NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s4;s9;s5s10;s9;s11;s5s12;s4;s10;s7s13;s6s15;s16s17;s12;s14;s15;s13;s8;s18s24;s22s24;s20;s21s27;s23;s7s29;s6;s1;s4;s16;s19;s20;s21;s22;s23;s25;s26;s27;s28;s6;s8;s29;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1945737 0.0637157 0.0527363</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= 28441 NPrTT= 145725 LenC2= 21939 LenP2D= 65821.</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= 370 RedAO= T EigKep= 2.81D-04 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 340 342 342 342 342 MxSgAt= 53 MxSgA2= 53.</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">-1746.68886058617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1746.89287257512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204011988950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1745.96079560015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.932076974970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.03188203536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.071086435206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.30173663749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269854602134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.30764952424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005912886752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.31849371493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010844190687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.43558825339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117094538455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44272503126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007136777869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44479848995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002073458699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44514869907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350209115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44523513122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086432147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44524462587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009494650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44533997966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095353796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44536962226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029642594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44535504792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014574333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44537081694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015769013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44537158266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000765719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44537158905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44537159007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44537159022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1747.44537159022</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">-1747.44537159</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.739808232793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.033252315418e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.721902563971e+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=      434404 IEndB=      434404 NGot=   939524096 MDV=   939243603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939243603 LenY=   939106262</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=111</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= 939523192 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= 640000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.95D-14 1.00D-09 XBig12= 1.66D+03 2.85D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.95D-14 1.00D-09 XBig12= 5.06D+02 5.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.95D-14 1.00D-09 XBig12= 2.09D+00 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.95D-14 1.00D-09 XBig12= 1.16D-03 2.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 4 Test12= 2.95D-14 1.00D-09 XBig12= 2.50D-07 3.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.95D-14 1.00D-09 XBig12= 3.56D-11 4.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.95D-14 1.00D-09 XBig12= 7.27D-15 6.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 793 with 162 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 394.33 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">527.045 -2.776 436.308 -24.534 -3.311 219.645</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">961.783 14.107 940.972 -81.241 10.923 478.563</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">PT13294.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T20:32:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-88.32553 -18.77801 -18.77779 -14.05179 -14.04555 -14.02929 -13.99500 -13.99074 -9.97392 -9.96964 -9.96354 -9.96326 -9.95274 -9.95019 -9.94704 -9.94254 -9.93931 -9.93489 -9.93119 -9.92845 -9.92361 -9.92115 -9.91949 -9.91923 -9.91780 -9.91516 -9.91288 -9.91246 -9.91237 -9.91096 -9.90984 -9.90669 -7.91563 -5.93516 -5.93463 -5.93255 -0.99524 -0.89653 -0.89566 -0.87243 -0.86380 -0.86080 -0.85714 -0.78367 -0.77470 -0.76050 -0.73470 -0.73012 -0.72163 -0.69202 -0.69014 -0.68373 -0.67931 -0.66124 -0.64012 -0.61676 -0.60578 -0.58963 -0.57869 -0.56781 -0.56272 -0.55171 -0.53844 -0.52102 -0.51358 -0.50609 -0.49159 -0.48711 -0.47026 -0.46221 -0.45818 -0.45025 -0.44926 -0.44009 -0.42945 -0.42914 -0.42004 -0.41852 -0.41310 -0.40789 -0.40242 -0.39957 -0.39776 -0.39539 -0.39168 -0.38538 -0.38379 -0.37386 -0.36637 -0.36185 -0.35891 -0.35643 -0.35364 -0.34072 -0.33671 -0.32614 -0.32093 -0.31931 -0.31408 -0.31130 -0.30141 -0.28424 -0.27092 -0.26580 -0.26250 -0.25634 -0.25492 -0.25054 -0.24129 -0.23500 -0.21895 -0.20835 -0.20710 -0.20097 -0.19345 -0.17142</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.10074 -0.09694 -0.08032 -0.05205 -0.04838 -0.04329 -0.03866 -0.03472 -0.02150 -0.01159 0.00742 0.00807 0.03135 0.05180 0.05968 0.06641 0.07530 0.08246 0.09718 0.09970 0.10273 0.10793 0.10887 0.11329 0.11896 0.12428 0.12625 0.13233 0.13464 0.13574 0.13847 0.14600 0.14700 0.15196 0.15669 0.16272 0.16302 0.16465 0.17282 0.17840 0.18175 0.18854 0.19135 0.19905 0.20237 0.20870 0.21126 0.21877 0.22192 0.22391 0.22467 0.22741 0.23208 0.23327 0.23867 0.24183 0.24842 0.24948 0.25461 0.26214 0.26508 0.26998 0.27640 0.27662 0.28082 0.29004 0.29478 0.29661 0.30314 0.30430 0.30950 0.31629 0.32019 0.32684 0.33190 0.33666 0.33984 0.34279 0.34360 0.34542 0.35451 0.35739 0.35819 0.36085 0.36337 0.36980 0.37219 0.37269 0.37511 0.37972 0.38522 0.38825 0.38862 0.39405 0.39866 0.40273 0.40979 0.41087 0.41378 0.41678 0.41774 0.42214 0.43268 0.43670 0.44162 0.44302 0.44668 0.44873 0.45702 0.46858 0.48059 0.48623 0.49182 0.49704 0.49978 0.50330 0.50840 0.51911 0.52249 0.53348 0.53653 0.54270 0.54747 0.56028 0.56935 0.57571 0.57842 0.58971 0.59826 0.60025 0.60303 0.60945 0.61729 0.62183 0.62425 0.63751 0.64483 0.64598 0.64935 0.65943 0.66658 0.67264 0.67630 0.68067 0.68344 0.69542 0.70514 0.71489 0.71582 0.72878 0.73147 0.73760 0.75438 0.76875 0.77709 0.78266 0.79273 0.81554 0.82604 0.83757 0.85010 0.85414 0.88315 0.88897 0.89896 0.90569 0.91038 0.92307 0.93538 0.93884 0.94396 0.94658 0.95508 0.96697 0.97419 0.97870 0.99332 1.00250 1.00551 1.01386 1.01649 1.02471 1.04304 1.05090 1.05540 1.06092 1.06755 1.07612 1.08584 1.11144 1.11469 1.11857 1.12994 1.13836 1.14698 1.16843 1.17762 1.18824 1.19317 1.22075 1.23177 1.26636 1.27205 1.28482 1.30630 1.31120 1.33469 1.37325 1.42266 1.43192 1.47090 1.47789 1.48811 1.50292 1.52159 1.54524 1.57378 1.58600 5.03928 5.04360 5.07291 7.25397 22.25831 22.32555 22.43382 22.47562 22.49658 22.52216 22.53530 22.55782 22.56288 22.56819 22.58892 22.60469 22.61299 22.65979 22.66332 22.67594 22.69337 22.71158 22.72596 22.75689 22.76085 22.77738 22.78567 22.80505 31.48522 31.52340 31.54875 31.55899 31.58995 41.40419 41.42887 191.47647</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">S O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">1.071025 -0.549095 -0.527413 -0.531868 -0.048733 -0.412375 -0.015669 -0.793108 0.243685 0.264959 -0.236908 0.231963 0.331350 -0.078253 0.219619 -0.324819 -0.097255 0.258092 -0.379894 -0.367644 -0.326141 -0.286922 -0.315130 0.601351 -0.552654 -0.487761 -0.277056 -0.235556 -0.187953 -0.369195 -0.638538 -0.726330 0.300031 0.262772 0.261384 0.203725 0.264415 0.259601 0.293130 0.305013 0.239919 0.228982 0.233260 0.310630 0.362428 0.228751 0.240120 0.235293 0.225547 0.238856 0.279354 0.287853 0.283164</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">1.071025 -0.549095 -0.527413 -0.231837 -0.048733 -0.101744 -0.015669 -0.430680 0.243685 0.264959 -0.236908 0.231963 0.331350 -0.078253 0.219619 -0.062047 -0.097255 0.258092 -0.118510 -0.163918 -0.061726 -0.027322 -0.022000 0.601351 -0.247641 -0.247842 -0.048074 -0.002296 0.040798 -0.129075 0.061157 0.124040</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">-5.48711623e-03 2.78604147e+00 -2.05293215e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.27044612e+02 -2.77579251e+00 4.36308085e+02 -2.45337983e+01 -3.31083210e+00 2.19645345e+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">-6.9589 -0.0016 -0.0013 -0.0011 1.8443 4.4764 7.8849 19.4138 23.5585</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">6.0836 19.2401 23.5404 25.7989 44.5058 63.1162 68.0123 82.8276 101.8103 118.7319 128.9907 134.5458 153.3139 164.8941 168.8645 174.7068 186.0621 192.2066 206.0592 238.2277 248.6444 256.8544 280.2872 284.4990 292.0398 307.7176 320.7467 326.8742 340.4143 346.2364 370.6440 403.0721 414.6295 432.4570 435.8394 446.8156 457.2394 484.8479 509.8848 520.8806 532.0338 543.8356 550.9844 561.9834 569.4446 582.7935 585.5620 608.1596 614.4222 641.4246 647.1187 651.8611 678.5876 689.0697 710.3327 732.8965 754.3159 757.6262 761.6423 772.2800 787.1146 796.6170 804.2425 808.1324 835.0065 843.5626 845.7201 867.2153 873.5196 883.6311 900.8642 908.5472 932.3899 952.5040 953.5276 963.4362 966.6769 980.1584 984.9092 991.6167 1008.1504 1022.1802 1026.9626 1030.7132 1056.5357 1066.6128 1100.6508 1115.9718 1126.2510 1137.9417 1156.7734 1164.5942 1179.1234 1202.9978 1209.7864 1229.7567 1234.1943 1245.8466 1251.7355 1282.6256 1287.4903 1300.9600 1304.8989 1320.5236 1333.9440 1346.1558 1367.7442 1374.8110 1388.3426 1395.7872 1412.2626 1412.3802 1418.0831 1427.4388 1434.2032 1441.8569 1448.1145 1458.0701 1468.5201 1471.1440 1476.9708 1486.9868 1501.3533 1522.6175 1527.2149 1551.5292 1560.3812 1581.6346 1586.7776 1601.8428 1621.4588 1623.5314 2949.9130 3032.4379 3032.5874 3098.4675 3109.1334 3123.3051 3136.1957 3139.8764 3153.8303 3153.9553 3157.2866 3159.9033 3162.2152 3169.9622 3175.1186 3179.6472 3180.9266 3190.8696 3468.7269 3524.2699 3529.9918</array>
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</module>
