<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2151</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151602</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="5.5686"
                        y3="0.1060"
                        z3="-0.5227"/>
                  <atom elementType="O" id="a2" x3="1.2525" y3="1.1114" z3="2.7916"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.8564"
                        y3="0.6550"
                        z3="-0.9043"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.3660"
                        y3="-0.4454"
                        z3="0.8024"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.8524"
                        y3="0.3958"
                        z3="1.0664"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.4249"
                        y3="-0.6674"
                        z3="-0.8505"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.3499"
                        y3="1.2626"
                        z3="-0.9012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0639"
                        y3="0.0353"
                        z3="0.4163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9134"
                        y3="1.0342"
                        z3="-0.0701"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3960"
                        y3="-1.3151"
                        z3="0.2687"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4461"
                        y3="0.6134"
                        z3="0.5874"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.1003"
                        y3="0.6320"
                        z3="-0.7057"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6031"
                        y3="-1.6254"
                        z3="-0.3802"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0319"
                        y3="1.0429"
                        z3="-0.3987"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.4855"
                        y3="0.9686"
                        z3="1.4561"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6046"
                        y3="2.3990"
                        z3="0.0644"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.5609"
                        y3="-2.3395"
                        z3="0.7477"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.7146"
                        y3="0.4754"
                        z3="-0.7800"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.7733"
                        y3="1.1824"
                        z3="0.9650"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.0025"
                        y3="0.6893"
                        z3="-1.2710"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.9502"
                        y3="1.6217"
                        z3="-1.1922"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.9394"
                        y3="-2.9682"
                        z3="-0.5303"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.1770"
                        y3="-1.1621"
                        z3="-1.7072"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.4712"
                        y3="3.3688"
                        z3="-0.4308"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.9201"
                        y3="-3.6742"
                        z3="0.5850"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.6464"
                        y3="2.9790"
                        z3="-1.0603"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.1119"
                        y3="-3.9888"
                        z3="-0.0554"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.1219"
                        y3="-2.3374"
                        z3="-1.5944"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.4125"
                        y3="-0.0492"
                        z3="3.6042"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.9718"
                        y3="0.5507"
                        z3="2.0630"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.6965"
                        y3="2.7387"
                        z3="0.5555"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.6242"
                        y3="-2.1287"
                        z3="1.2571"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.0660"
                        y3="0.2005"
                        z3="-1.4845"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.5672"
                        y3="1.4711"
                        z3="1.6498"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3740"
                        y3="1.6220"
                        z3="-1.8650"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.1929"
                        y3="0.5765"
                        z3="-2.3352"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.8772"
                        y3="1.3416"
                        z3="-1.6895"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.8681"
                        y3="-3.2404"
                        z3="-1.0286"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.1525"
                        y3="-1.4954"
                        z3="-1.5197"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.2377"
                        y3="-0.7178"
                        z3="-2.7051"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.2311"
                        y3="4.4223"
                        z3="-0.3247"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.2740"
                        y3="-4.4635"
                        z3="0.9568"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.3298"
                        y3="3.7277"
                        z3="-1.4500"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.4017"
                        y3="-5.0272"
                        z3="-0.1873"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.0726"
                        y3="-2.7917"
                        z3="-0.5996"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.1581"
                        y3="-2.0309"
                        z3="-1.7698"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.8648"
                        y3="-3.1045"
                        z3="-2.3313"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.4503"
                        y3="-0.3962"
                        z3="3.5740"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.7407"
                        y3="-0.8494"
                        z3="3.2783"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.1632"
                        y3="0.2175"
                        z3="4.6348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 21 N 3 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.3186999999997</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/C22H21N3O3S/c1-3-29(26,27)25-15-12-13-20(21(14-15)28-2)24-22-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)22/h4-14,24-25H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,23,24,25,26,27,16,17,21,22,20,18,19,14,9,10,12,13,11,15,8,6,5,7,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:50SOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s8;s8;s5;s6s9;s6s10;s7;s2s11;s9;s10;s11;s14s15;s14s18;s12;s13;s1;s16;s17;s21s24;s22s25;s23;s2;s5;s16;s17;s18;s19;s7;s20;s21;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/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-19288.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=000151602.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151602</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="50">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="50">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 23 24 24 25 25 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 4 7 23 15 29 8 11 30 12 13 14 35 9 10 12 16 13 17 15 18 21 22 19 20 19 24 31 25 32 20 33 34 36 26 37 27 38 28 39 40 26 41 27 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.451 1.4495 1.7223 1.7789 1.3632 1.4258 1.4214 1.401 1.0156 1.3471 1.347 1.4275 1.0289 1.3986 1.3984 1.4052 1.4057 1.4052 1.4058 1.4004 1.4003 1.3923 1.3924 1.395 1.3948 1.3947 1.3917 1.0868 1.3917 1.0869 1.3948 1.0868 1.0875 1.087 1.3971 1.0886 1.3971 1.0885 1.5122 1.0935 1.094 1.389 1.0857 1.3891 1.0857 1.086 1.0861 1.0947 1.0947 1.0943 1.0947 1.0945 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">3 3 3 4 4 7 15 8 8 11 12 1 1 14 5 5 9 8 8 12 8 8 13 5 5 15 6 6 9 6 6 10 7 7 19 2 2 11 9 9 24 10 10 25 11 11 20 14 14 15 14 14 18 12 12 26 13 13 27 1 1 1 28 28 39 16 16 26 17 17 27 21 21 24 22 22 25 23 23 23 45 45 46 2 2 2 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">4 7 23 7 23 23 29 11 30 30 13 14 35 35 9 10 10 12 16 16 13 17 17 15 18 18 9 21 21 10 22 22 19 20 20 11 19 19 24 31 31 25 32 32 20 33 33 15 34 34 18 36 36 26 37 37 27 38 38 28 39 40 39 40 40 26 41 41 27 42 42 24 43 43 25 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">120.5577 108.4293 106.8564 110.9451 107.8651 100.1728 116.9944 132.2977 112.7859 114.8828 120.0985 118.2032 115.0786 113.898 119.7114 119.7092 120.5795 117.7706 121.7838 120.4456 117.7743 121.7781 120.4475 121.0111 119.7525 119.2364 121.8863 120.0664 118.0473 121.8907 120.0598 118.0495 119.9911 120.0165 119.9924 120.4929 119.1252 120.3818 120.3798 122.021 117.5986 120.377 122.0272 117.5952 120.3758 121.3442 118.28 120.0027 120.4515 119.5402 120.0108 120.6177 119.3714 121.6581 119.7703 118.5715 121.6544 119.7735 118.572 111.519 108.0194 107.7967 109.6159 110.426 109.3996 119.5091 120.2455 120.2454 119.508 120.238 120.254 119.9602 119.9362 120.1036 119.9635 119.9402 120.0962 111.2332 111.2158 110.3507 107.7227 108.0853 108.1042 110.407 110.8887 108.2444 109.9954 108.6321 108.6066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">3 3 4 4 23 23 3 3 3 4 4 4 7 7 7 29 29 15 15 15 11 11 30 30 8 8 30 30 13 13 12 12 1 1 35 35 5 5 10 10 5 5 9 9 8 8 16 16 8 8 12 12 8 8 17 17 8 8 13 13 5 5 18 18 5 5 15 15 6 6 9 9 6 6 10 10 7 7 20 20 7 7 19 19 2 2 11 11 9 9 31 31 10 10 32 32 11 11 33 33 12 12 37 37 13 13 38 38 1 1 1 39 39 39 40 40 40 16 16 41 41 17 17 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">7 7 7 7 7 7 23 23 23 23 23 23 23 23 23 15 15 29 29 29 8 8 8 8 11 11 11 11 12 12 13 13 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 24 24 24 24 25 25 25 25 20 20 20 20 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">14 35 14 35 14 35 28 39 40 28 39 40 28 39 40 11 19 48 49 50 9 10 9 10 15 18 15 18 9 21 10 22 19 20 19 20 12 16 12 16 13 17 13 17 6 21 6 21 24 31 24 31 6 22 6 22 25 32 25 32 2 19 2 19 20 33 20 33 26 37 26 37 27 38 27 38 15 34 15 34 18 36 18 36 14 34 14 34 26 41 26 41 27 42 27 42 14 36 14 36 24 43 24 43 25 44 25 44 45 46 47 45 46 47 45 46 47 21 43 21 43 22 44 22 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-169.0306 51.638 -34.4952 -173.8266 79.2338 -60.0976 67.0443 -172.4423 -54.3261 -63.9362 56.5772 174.6933 179.997 -59.4895 58.6266 90.0027 -90.0674 62.8917 -59.2822 -178.3205 -89.9612 90.0412 87.7797 -92.2179 179.9412 -0.0418 2.2372 -177.7459 0.0017 179.994 0.0013 179.9999 70.6627 -109.3626 -149.5476 30.4272 -179.9958 0.0057 0.0017 -179.9968 179.9986 -0.0105 0.001 179.9919 -0.0032 -179.9956 179.9953 0.0029 179.991 -0.3065 -0.0074 179.695 -0.0026 179.9988 -179.9936 0.0078 179.9993 0.2896 -0.01 -179.7198 -0.0565 -179.9856 179.9267 -0.0024 179.9829 -0.0537 -0.0005 179.9629 -179.9928 0.0051 -0.0002 179.9976 179.9988 -0.0052 -0.0026 179.9934 179.961 0.8171 -0.0137 -179.1576 -179.9639 0.109 0.0108 -179.9163 -179.9205 -0.7688 0.0095 179.1613 0.0091 179.9284 -179.7063 0.213 0.0068 -179.931 179.7292 -0.2086 -0.0037 179.9243 -179.9682 -0.0402 0.002 -179.9821 -179.9959 0.02 -0.0005 179.9816 -179.9965 -0.0144 60.1058 -59.9705 -179.9385 -59.4669 -179.5432 60.4888 179.9356 59.8593 -60.1087 -0.0064 179.9776 -179.9257 0.0583 -0.0016 -179.9837 179.9362 -0.0459</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">277</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 24310 NPrTT= 123927 LenC2= 19612 LenP2D= 59316.</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= 340 RedAO= T EigKep= 3.31D-04 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 25 out of a maximum of 277</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="144">0.00061 0.00225 0.00582 0.00603 0.00851 0.01266 0.01424 0.01614 0.01884 0.01892 0.01926 0.01955 0.02023 0.02053 0.02073 0.02088 0.02098 0.02107 0.02114 0.02123 0.02132 0.02139 0.02147 0.02154 0.02155 0.02160 0.02166 0.02175 0.02180 0.02185 0.02187 0.02203 0.02207 0.02215 0.02219 0.02282 0.02300 0.02373 0.03733 0.04343 0.04605 0.04828 0.05649 0.05885 0.07901 0.08236 0.08610 0.10275 0.10862 0.11267 0.11447 0.13247 0.14506 0.15582 0.15847 0.15939 0.15964 0.15984 0.15990 0.15997 0.15997 0.15999 0.16000 0.16001 0.16004 0.16027 0.16064 0.16207 0.16352 0.16572 0.16732 0.19089 0.21168 0.21774 0.22000 0.22003 0.22327 0.22533 0.22597 0.23077 0.23661 0.23817 0.24447 0.24534 0.24698 0.24828 0.24949 0.25013 0.25228 0.25335 0.26350 0.31339 0.31598 0.33754 0.34273 0.34282 0.34318 0.34339 0.34373 0.34406 0.34469 0.34518 0.34977 0.35000 0.35176 0.35203 0.35208 0.35259 0.35270 0.35288 0.35316 0.35376 0.35886 0.38658 0.39183 0.41437 0.41839 0.42028 0.42131 0.42300 0.42489 0.42639 0.44391 0.44881 0.45014 0.45106 0.45178 0.45559 0.45629 0.45950 0.46307 0.46531 0.46572 0.46882 0.46962 0.47053 0.47137 0.48109 0.49827 0.53454 0.54135 0.54898 0.55214 0.89328</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.69359147D-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">0.00066274 0.00000031</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000017 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="267">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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</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">0.000065 0.000006 0.005470 0.000663</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.730345e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 23 24 24 25 25 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 4 7 23 15 29 8 11 30 12 13 14 35 9 10 12 16 13 17 15 18 21 22 19 20 19 24 31 25 32 20 33 34 36 26 37 27 38 28 39 40 26 41 27 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.6301 1.6331 2.0987 1.9733 1.4055 1.4694 1.4162 1.4003 1.0256 1.3709 1.3705 1.4084 1.0413 1.4332 1.4323 1.4594 1.4388 1.4619 1.4392 1.4392 1.4204 1.439 1.4404 1.4308 1.4279 1.397 1.3934 1.0956 1.3923 1.0934 1.4055 1.0931 1.0921 1.0969 1.3914 1.0942 1.3905 1.0942 1.5254 1.1022 1.1017 1.4366 1.0954 1.4373 1.0955 1.0954 1.0954 1.1032 1.1033 1.1068 1.106 1.1055 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">3 3 3 4 4 7 15 8 8 11 12 1 1 14 5 5 9 8 8 12 8 8 13 5 5 15 6 6 9 6 6 10 7 7 19 2 2 11 9 9 24 10 10 25 11 11 20 14 14 15 14 14 18 12 12 26 13 13 27 1 1 1 28 28 39 16 16 26 17 17 27 21 21 24 22 22 25 23 23 23 45 45 46 2 2 2 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">4 7 23 7 23 23 29 11 30 30 13 14 35 35 9 10 10 12 16 16 13 17 17 15 18 18 9 21 21 10 22 22 19 20 20 11 19 19 24 31 31 25 32 32 20 33 33 15 34 34 18 36 36 26 37 37 27 38 38 28 39 40 39 40 40 26 41 41 27 42 42 24 43 43 25 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">120.7716 107.8524 107.3976 105.2525 105.8962 109.3295 117.4274 128.7541 117.3796 113.3643 117.7582 112.4496 100.8667 113.0447 118.4058 122.3682 119.1332 118.1884 123.2137 118.5883 117.747 123.7847 118.3834 116.5096 125.0661 118.3635 123.3457 117.6989 118.9486 123.7035 117.3434 118.925 117.0296 123.8815 119.0697 113.4673 125.1242 121.393 120.7951 119.7624 119.42 120.882 119.3293 119.7826 120.5407 119.4801 119.9779 119.8096 117.8604 122.3292 120.7409 119.6575 119.5625 120.853 116.9779 122.1687 120.9191 116.8601 122.2091 108.8328 103.6829 102.7611 114.0321 114.6089 111.6388 120.5472 119.9374 119.5094 120.6545 119.8551 119.4871 120.2094 120.2603 119.5233 120.0822 120.2864 119.6197 110.9127 111.3891 109.2658 108.6734 108.2988 108.2115 110.8141 110.6894 105.2709 109.725 110.0834 110.1839</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="124">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">3 3 4 4 23 23 3 3 3 4 4 4 7 7 7 29 29 15 15 15 11 11 30 30 8 8 30 30 13 13 12 12 1 1 35 35 5 5 10 10 5 5 9 9 8 8 16 16 8 8 12 12 8 8 17 17 8 8 13 13 5 5 18 18 5 5 15 15 6 6 9 9 6 6 10 10 7 7 20 20 7 7 19 19 2 2 11 11 9 9 31 31 10 10 32 32 11 11 33 33 12 12 37 37 13 13 38 38 1 1 1 39 39 39 40 40 40 16 16 41 41 17 17 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">7 7 7 7 7 7 23 23 23 23 23 23 23 23 23 15 15 29 29 29 8 8 8 8 11 11 11 11 12 12 13 13 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 24 24 24 24 25 25 25 25 20 20 20 20 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">14 35 14 35 14 35 28 39 40 28 39 40 28 39 40 11 19 48 49 50 9 10 9 10 15 18 15 18 9 21 10 22 19 20 19 20 12 16 12 16 13 17 13 17 6 21 6 21 24 31 24 31 6 22 6 22 25 32 25 32 2 19 2 19 20 33 20 33 26 37 26 37 27 38 27 38 15 34 15 34 18 36 18 36 14 34 14 34 26 41 26 41 27 42 27 42 14 36 14 36 24 43 24 43 25 44 25 44 45 46 47 45 46 47 45 46 47 21 43 21 43 22 44 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">171.3521 50.6485 -58.4864 -179.19 54.8734 -65.8303 78.6423 -159.6297 -43.2528 -51.6506 70.0774 -173.5457 -164.5908 -42.8628 73.5142 179.4797 -1.9416 63.2318 -58.7415 -177.7821 -128.9327 54.6025 42.3346 -134.1302 -177.7856 5.1061 10.6594 -166.4489 2.4285 -178.5289 0.531 178.5789 72.2 -109.4105 -174.3818 4.0077 -177.0627 4.0864 -0.4809 -179.3318 179.5697 2.9796 3.1297 -173.4604 -2.4741 178.4946 176.4311 -2.6003 -178.7124 3.0238 2.4411 -175.8227 -3.3221 178.659 173.4568 -4.5621 179.876 0.7735 3.3061 -175.7964 1.105 -177.5331 178.4154 -0.2227 179.6057 -0.8134 2.5464 -177.8727 -178.1636 1.6041 0.9225 -179.3098 -175.5158 3.2633 2.6288 -178.5922 178.6559 -1.6684 0.1856 179.8613 -176.2235 1.4925 2.1351 179.8511 -179.5956 0.7438 -1.1229 179.2164 -0.5655 -179.6719 177.7042 -1.4022 -0.0215 -179.3529 179.077 -0.2545 -3.5317 178.7502 176.8895 -0.8286 0.9832 -179.9833 -178.7722 0.2613 0.6808 179.4351 -178.0319 0.7224 58.558 -62.6248 177.8731 -56.6389 -177.8217 62.6762 172.9459 51.7631 -67.739 -1.1913 179.768 177.9189 -1.1218 -2.0455 179.1919 177.2884</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.5686"
                                 y3="0.1060"
                                 z3="-0.5227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.2525" y3="1.1114" z3="2.7916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.8564"
                                 y3="0.6550"
                                 z3="-0.9043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.3660"
                                 y3="-0.4454"
                                 z3="0.8024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.8524"
                                 y3="0.3958"
                                 z3="1.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.4249"
                                 y3="-0.6674"
                                 z3="-0.8505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.3499"
                                 y3="1.2626"
                                 z3="-0.9012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0639"
                                 y3="0.0353"
                                 z3="0.4163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9134"
                                 y3="1.0342"
                                 z3="-0.0701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3960"
                                 y3="-1.3151"
                                 z3="0.2687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.4461"
                                 y3="0.6134"
                                 z3="0.5874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.1003"
                                 y3="0.6320"
                                 z3="-0.7057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.6031"
                                 y3="-1.6254"
                                 z3="-0.3802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0319"
                                 y3="1.0429"
                                 z3="-0.3987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.4855"
                                 y3="0.9686"
                                 z3="1.4561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6046"
                                 y3="2.3990"
                                 z3="0.0644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.5609"
                                 y3="-2.3395"
                                 z3="0.7477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.7146"
                                 y3="0.4754"
                                 z3="-0.7800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.7733"
                                 y3="1.1824"
                                 z3="0.9650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.0025"
                                 y3="0.6893"
                                 z3="-1.2710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.9502"
                                 y3="1.6217"
                                 z3="-1.1922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.9394"
                                 y3="-2.9682"
                                 z3="-0.5303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.1770"
                                 y3="-1.1621"
                                 z3="-1.7072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.4712"
                                 y3="3.3688"
                                 z3="-0.4308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.9201"
                                 y3="-3.6742"
                                 z3="0.5850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.6464"
                                 y3="2.9790"
                                 z3="-1.0603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.1119"
                                 y3="-3.9888"
                                 z3="-0.0554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.1219"
                                 y3="-2.3374"
                                 z3="-1.5944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.4125"
                                 y3="-0.0492"
                                 z3="3.6042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.9718"
                                 y3="0.5507"
                                 z3="2.0630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.6965"
                                 y3="2.7387"
                                 z3="0.5555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.6242"
                                 y3="-2.1287"
                                 z3="1.2571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.0660"
                                 y3="0.2005"
                                 z3="-1.4845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.5672"
                                 y3="1.4711"
                                 z3="1.6498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3740"
                                 y3="1.6220"
                                 z3="-1.8650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.1929"
                                 y3="0.5765"
                                 z3="-2.3352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.8772"
                                 y3="1.3416"
                                 z3="-1.6895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.8681"
                                 y3="-3.2404"
                                 z3="-1.0286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.1525"
                                 y3="-1.4954"
                                 z3="-1.5197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.2377"
                                 y3="-0.7178"
                                 z3="-2.7051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.2311"
                                 y3="4.4223"
                                 z3="-0.3247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.2740"
                                 y3="-4.4635"
                                 z3="0.9568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.3298"
                                 y3="3.7277"
                                 z3="-1.4500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.4017"
                                 y3="-5.0272"
                                 z3="-0.1873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.0726"
                                 y3="-2.7917"
                                 z3="-0.5996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.1581"
                                 y3="-2.0309"
                                 z3="-1.7698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.8648"
                                 y3="-3.1045"
                                 z3="-2.3313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.4503"
                                 y3="-0.3962"
                                 z3="3.5740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.7407"
                                 y3="-0.8494"
                                 z3="3.2783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.1632"
                                 y3="0.2175"
                                 z3="4.6348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 21 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.3186999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H21N3O3S/c1-3-29(26,27)25-15-12-13-20(21(14-15)28-2)24-22-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)22/h4-14,24-25H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,23,24,25,26,27,16,17,21,22,20,18,19,14,9,10,12,13,11,15,8,6,5,7,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:50SOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5;s8;s8;s5;s6s9;s6s10;s7;s2s11;s9;s10;s11;s14s15;s14s18;s12;s13;s1;s16;s17;s21s24;s22s25;s23;s2;s5;s16;s17;s18;s19;s7;s20;s21;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.800576 7.150620 7.151461 0.000000 4.618597 1.363173 5.875066 4.181507 2.438389 6.552078 3.721302 3.814508 4.656599 4.657386 1.400414 5.998987 5.999557 2.416021 0.000000 8.509038 4.896198 9.669045 8.495041 2.843768 3.681487 7.112585 2.450157 1.405748 3.725559 3.573327 2.439767 4.170188 5.815806 4.551021 0.000000 7.643570 4.899128 9.085542 7.181403 2.843485 3.681393 7.115585 2.450002 3.725574 1.405784 3.573984 4.170220 2.439811 5.817961 4.552572 4.899958 0.000000 4.874831 3.667446 6.145683 4.998738 2.423018 5.265494 3.721529 3.056940 3.738797 3.739184 1.400328 4.818019 4.818271 2.416056 2.416128 3.928147 3.928795 0.000000 3.344487 2.377886 4.521520 3.065659 3.711431 7.650613 2.444341 5.001541 5.782037 5.783079 2.425325 7.095108 7.095899 1.394995 1.394747 5.586860 5.588943 2.789824 0.000000 3.690157 4.152757 4.867853 4.110920 3.701356 6.582471 2.444527 4.450877 5.072198 5.072977 2.425241 6.129194 6.129773 1.394849 2.789690 5.092321 5.093780 1.394819 2.415983 0.000000 10.648508 7.389490 11.849608 10.708656 4.836948 2.373326 9.311578 3.665333 2.398503 4.157278 5.770936 1.392307 3.608002 8.042299 6.989869 2.772197 5.562524 5.794296 8.031124 7.015384 0.000000 9.992639 7.391480 11.393715 9.732989 4.836891 2.373166 9.313954 3.665319 4.157363 2.398588 5.771458 3.608060 1.392386 8.043958 6.990974 5.562571 2.772329 5.794864 8.032667 7.016560 4.746263 0.000000 1.778895 6.388247 2.601324 2.616767 6.817153 9.652727 2.685684 7.640265 8.541569 7.828021 5.549685 9.502110 8.891891 3.343000 5.307874 8.739182 7.267193 4.842945 4.291283 3.700730 10.515462 9.367809 0.000000 9.611051 6.147606 10.688697 9.703866 4.235381 4.168525 8.113382 3.716220 2.427262 4.856364 4.896346 2.821597 4.996198 6.906602 5.821531 1.391665 6.133743 5.100453 6.761833 6.151995 2.412370 6.355052 9.846300 0.000000 8.461533 6.151133 9.898835 7.972432 4.235166 4.168397 8.117493 3.716117 4.856422 2.427319 4.897185 4.996252 2.821645 6.909486 5.823446 6.133785 1.391733 5.101377 6.764537 6.153995 6.355038 2.412447 7.869794 7.282967 0.000000 10.624941 7.288490 11.736257 10.744502 5.058677 3.659141 9.159954 4.185095 2.786760 5.026911 5.851883 2.435647 4.769854 7.946225 6.926339 2.402144 6.409026 5.923420 7.898200 7.035268 1.397124 6.012482 10.680186 1.388996 7.375961 0.000000 9.609206 7.291463 11.029620 9.228559 5.058507 3.658941 9.163571 4.184995 5.026942 2.786795 5.852589 4.769866 2.435658 7.948719 6.927953 6.409032 2.402241 5.924207 7.900513 7.037002 6.012435 1.397108 8.912045 7.375927 1.389055 7.205189 0.000000 2.724864 7.405557 3.157560 3.145743 7.949283 10.704078 4.071917 8.756708 9.763597 8.779001 6.758859 10.681783 9.826335 4.733310 6.459984 10.066623 8.031865 6.149308 5.491142 5.122007 11.765527 10.137059 1.512247 11.222400 8.438636 12.021051 9.505720 0.000000 5.859058 1.425802 7.103416 4.861812 3.430485 7.368973 5.536043 4.717542 5.778204 5.218499 3.236364 7.030664 6.596673 4.454026 2.378146 5.887356 4.716585 4.470288 3.214653 4.965990 8.141333 7.365968 6.604618 7.198227 5.776021 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4054 -2.6078 -1.6313</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5890</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-220.3613 -161.0740 -163.6000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.7774 -13.9244 -3.4639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-38.6829 20.6045 18.0785 -18.7774 -13.9244 -3.4639</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-487.4755 -20.4277 32.2103 -110.4469 -52.0912 -68.1106 -15.4888 -2.2034 -12.0459 23.0886</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17960.0264 -3167.9430 -1654.4013 -708.4396 31.0217 29.3833 -40.6270 46.4641 -37.7492 -2861.9107 -2739.1652 -944.9916 71.9332 67.8820 -7.9122</array>
                  </list>
               </module>
               <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="5.736305"
                                 y3="-0.395836"
                                 z3="-0.572442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.157029"
                                 y3="1.344536"
                                 z3="2.322659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.160758"
                                 y3="-0.226385"
                                 z3="-1.346739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.644519"
                                 y3="-0.243884"
                                 z3="1.050999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.815513"
                                 y3="0.568483"
                                 z3="0.775529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.626338"
                                 y3="-0.66616"
                                 z3="-0.809474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.413159"
                                 y3="1.042526"
                                 z3="-1.337286">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.047291"
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                                 z3="0.221062">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1823"
                                 y3="1.010763"
                                 z3="0.335646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.213177"
                                 y3="-1.146433"
                                 z3="-0.379769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.44767"
                                 y3="0.614596"
                                 z3="0.172863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.464286"
                                 y3="0.540453"
                                 z3="-0.179307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.531896"
                                 y3="-1.484584"
                                 z3="-0.912375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.094825"
                                 y3="0.859475"
                                 z3="-0.876679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.539686"
                                 y3="1.050893"
                                 z3="1.002513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.11264"
                                 y3="2.327929"
                                 z3="0.910478">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.180127"
                                 y3="-2.147443"
                                 z3="-0.424269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.711865"
                                 y3="0.32267"
                                 z3="-1.191858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.833375"
                                 y3="1.183752"
                                 z3="0.492193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.019492"
                                 y3="0.407219"
                                 z3="-1.700125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.621571"
                                 y3="1.384797"
                                 z3="-0.043318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.719475"
                                 y3="-2.763342"
                                 z3="-1.548187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.050782"
                                 y3="-2.199454"
                                 z3="-0.986095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.254188"
                                 y3="3.11932"
                                 z3="1.021081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.408339"
                                 y3="-3.383761"
                                 z3="-1.022435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.523904"
                                 y3="2.639051"
                                 z3="0.551135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.683964"
                                 y3="-3.689242"
                                 z3="-1.610034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.785441"
                                 y3="-3.216458"
                                 z3="-0.118368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.207821"
                                 y3="1.787442"
                                 z3="3.249307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.84323"
                                 y3="1.018098"
                                 z3="1.696888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.147047"
                                 y3="2.727073"
                                 z3="1.240207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.209191"
                                 y3="-1.935708"
                                 z3="0.031766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.110476"
                                 y3="0.023585"
                                 z3="-1.846946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.670523"
                                 y3="1.52543"
                                 z3="1.104589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.514031"
                                 y3="0.877662"
                                 z3="-2.360513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.208589"
                                 y3="0.15831"
                                 z3="-2.751581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.568189"
                                 y3="0.995583"
                                 z3="-0.430148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.713319"
                                 y3="-2.971784"
                                 z3="-1.955699">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.972018"
                                 y3="-2.123583"
                                 z3="-0.772962">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.245927"
                                 y3="-2.29211"
                                 z3="-2.06645">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.184081"
                                 y3="4.122204"
                                 z3="1.456136">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
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                                 x3="-0.613364"
                                 y3="-4.137375"
                                 z3="-1.037457">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.411228"
                                 y3="3.27371"
                                 z3="0.649895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.840796"
                                 y3="-4.662363"
                                 z3="-2.087974">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.647895"
                                 y3="-2.992313"
                                 z3="0.953075">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.866007"
                                 y3="-3.229127"
                                 z3="-0.340727">
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                           </atom>
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                                 id="a47"
                                 x3="5.379569"
                                 y3="-4.226811"
                                 z3="-0.316919">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.647103"
                                 y3="2.746259"
                                 z3="2.916089">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.001652"
                                 y3="1.022761"
                                 z3="3.333921">
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                           </atom>
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                                 id="a50"
                                 x3="1.703487"
                                 y3="1.919403"
                                 z3="4.217304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 21 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.3186999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16N3O.C2H5O2S/c1-24-19-12-13(21)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20;1-2-5(3)4/h2-12,21,23H,1H3;2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,25,26,27,16,17,21,22,20,18,19,14,9,10,12,13,11,15,8,7,6,5,2;28,23,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17);(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2;3.1,4.1,5.3/rA:50S3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s8;s8;s5;s6s9;s6s10;s7;s2s11;s9;s10;s11;s14s15;s14s18;s12;s13;s1;s16;s17;s21s24;s22s25;s23;s2;s5;s16;s17;s18;s19;s7;s20;s21;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 5.690367 0.000000 1.630128 7.209511 0.000000 1.633118 4.927248 2.836977 0.000000 6.758199 2.624269 8.291968 6.516735 0.000000 10.368877 6.877534 11.807527 10.446539 4.308011 0.000000 2.098711 4.908033 3.026471 2.979094 5.659303 9.214700 0.000000 7.842483 4.015923 9.347874 7.746132 1.416191 2.892837 6.706318 0.000000 9.074395 4.784286 10.551768 8.944194 2.447609 2.491709 7.777577 1.433207 0.000000 7.987164 4.986615 9.468484 8.037729 2.495820 2.497729 7.043913 1.432342 2.470730 0.000000 5.435633 2.378576 6.934118 5.339977 1.400344 5.324554 4.264830 2.539565 3.655151 3.238323 0.000000 10.251012 6.205285 11.708655 10.213559 3.771743 1.370870 8.966718 2.481933 1.459403 2.820152 4.925123 0.000000 9.338120 6.360455 10.775184 9.465769 3.800374 1.370478 8.348098 2.477565 2.811855 1.461860 4.628309 2.346809 0.000000 2.940371 3.771750 4.234603 3.381462 4.255022 7.870733 1.408428 5.306551 6.394913 5.696093 2.858135 7.597912 7.029177 0.000000 4.710108 1.405502 6.224700 4.304470 2.414788 6.652173 3.705614 3.781669 4.769011 4.563214 1.439157 6.140433 5.984679 2.446725 0.000000 9.376661 4.603410 10.824152 9.128078 2.896663 3.770157 7.958791 2.526542 1.438823 3.813785 4.019377 2.491917 4.246625 6.624418 4.825290 0.000000 7.136323 5.020142 8.608820 7.237109 2.991439 3.770803 6.503411 2.532855 3.815813 1.439165 3.261157 4.250940 2.491676 5.246089 4.434235 5.054217 0.000000 5.113211 3.687033 6.474078 5.448163 2.502782 5.442463 3.773450 3.105077 4.239252 3.372480 1.420381 5.278752 4.621015 2.462925 2.455781 4.802886 3.204728 0.000000 3.472111 2.487286 4.908810 3.202022 3.711228 7.795115 2.421293 4.997721 6.020197 5.626524 2.473357 7.356670 7.043402 1.430847 1.397036 6.069530 5.295749 2.842235 0.000000 3.966266 4.219620 5.192201 4.597112 3.767243 6.790615 2.502980 4.505486 5.618475 4.698155 2.453918 6.661082 5.917548 1.427914 2.819358 6.069856 4.288550 1.405480 2.464075 0.000000 11.508778 7.179754 12.949237 11.435686 4.943184 2.404975 10.123601 3.793020 2.496709 4.258811 6.121734 1.438999 3.654497 8.771887 7.244918 2.844988 5.687554 6.523777 8.474272 7.879499 0.000000 9.796373 7.459115 11.173907 10.039314 4.993366 2.401306 8.981584 3.791343 4.252205 2.499705 5.633611 3.652894 1.440370 7.746639 6.979486 5.686328 2.844435 5.411766 7.917231 6.558299 4.805170 0.000000 1.973344 6.218443 2.911197 2.885573 6.721474 9.799430 3.322700 7.571511 8.935106 7.364889 5.518215 9.934511 8.612714 3.632463 5.181420 9.525526 6.256403 5.022913 4.306776 4.061194 11.297557 8.806323 0.000000 10.710070 5.841681 12.128533 10.454494 4.288538 4.221289 9.219429 3.790497 2.462677 4.932013 5.394496 2.852302 5.045383 7.919368 6.152049 1.393437 6.267191 6.113921 7.366118 7.356597 2.451784 6.441488 10.904155 0.000000 7.757326 6.334631 9.138031 7.993795 4.382276 4.217372 7.319903 3.793918 4.929823 2.463011 4.567314 5.044713 2.851049 6.189085 5.697141 6.266115 1.392252 4.273358 6.414702 5.155658 6.438101 2.450037 6.566897 7.386804 0.000000 11.716026 7.031993 13.142043 11.545339 5.148451 3.685281 10.240129 4.292457 2.860222 5.114428 6.316740 2.461798 4.807735 8.915606 7.253984 2.457665 6.536844 6.876660 8.483246 8.182424 1.391425 6.070335 11.730225 1.436553 7.462456 0.000000 9.100772 7.453739 10.439313 9.397618 5.225920 3.681405 8.534236 4.294844 5.111169 2.863751 5.613277 4.806958 2.462973 7.390740 6.865384 6.537820 2.458599 5.272756 7.655486 6.237917 6.068773 1.390467 7.901586 7.466250 1.437293 7.265205 0.000000 2.857360 6.941432 3.512966 3.197416 7.661424 10.741824 4.637657 8.529597 9.924510 8.266271 6.576746 10.916730 9.510132 4.942437 6.123161 10.534448 7.053758 6.278454 5.333791 5.460344 12.300288 9.622531 1.525441 11.926214 7.252295 12.752901 8.612747 0.000000 5.641158 1.469356 7.050584 4.557383 4.092186 8.318629 5.143467 5.475386 6.176249 6.428300 3.733391 7.604432 7.808335 4.321072 2.457029 5.836913 6.360556 4.909928 2.890923 5.141727 8.503109 8.880226 6.474288 6.963939 7.620087 8.233161 8.805499 7.012818 0.000000 7.102067 2.121129 8.653106 6.640833 1.025585 4.840504 6.069303 2.096024 2.706341 3.297644 2.037619 4.106129 4.505618 4.707089 2.482241 2.735748 3.825370 3.353624 3.872487 4.484200 5.098561 5.753485 7.231212 4.062817 5.204846 5.084186 6.040123 8.072540 3.508676 0.000000 8.670957 3.741661 10.102002 8.340917 2.578453 4.675692 7.246894 2.779413 2.199022 4.199136 3.512028 3.487968 4.928435 5.953684 4.056855 1.095631 5.240832 4.457518 5.267444 5.602439 3.939728 6.355496 9.001990 2.154511 6.558012 3.447569 7.041395 10.004781 4.887153 2.197519 0.000000 6.171320 4.227854 7.690137 6.177947 2.681750 4.672326 5.666595 2.781402 4.196833 2.192779 2.637314 4.927653 3.483574 4.422086 3.594538 5.232662 1.093397 2.728712 4.381807 3.668212 6.350217 3.937426 5.364039 6.549356 2.155493 7.031667 3.448897 6.131759 5.482368 3.449581 5.192027 0.000000 5.998760 4.553799 7.292704 6.448999 2.769723 4.684561 4.664897 2.835880 3.895424 2.818316 2.177257 4.690825 3.854104 3.451678 3.449320 4.682561 2.807406 1.093085 3.934948 2.169215 5.956353 4.569584 5.685204 5.914348 3.738217 6.472763 4.523721 6.946056 5.870050 3.752965 4.581155 2.716272 0.000000 3.281943 2.798941 4.610814 2.651416 4.598755 8.792303 2.597586 5.948499 6.915008 6.630241 3.476278 8.294196 8.062454 2.168028 2.185423 6.833226 6.273452 3.933695 1.092057 3.441325 9.363785 8.946667 4.488968 8.083842 7.376938 9.278143 8.656875 5.334229 2.609208 4.580630 5.941924 5.308729 5.026236 0.000000 2.512559 5.780963 3.041681 3.764875 6.191477 9.398694 1.041321 7.089072 8.156009 7.299016 4.798175 9.245623 8.509657 2.053348 4.492959 8.424296 6.732290 4.016247 3.325091 2.623005 10.409467 9.039215 3.412590 9.661360 7.417859 10.599071 8.557509 4.837925 6.133220 6.721791 7.794579 5.995571 4.730672 3.624643 0.000000 4.183360 5.316090 5.161933 5.140719 4.664111 7.153164 2.764453 5.191276 6.270512 5.184579 3.444039 7.161696 6.247796 2.189133 3.916294 6.814205 4.713414 2.167933 3.458896 1.096938 8.375581 6.717600 4.093172 8.047860 5.349614 8.766610 6.328022 5.578238 6.218096 5.462757 6.442396 4.239999 2.492905 4.344688 2.446521 0.000000 12.383734 8.208453 13.813665 12.364479 5.893162 2.583808 11.018853 4.646418 3.471443 4.853545 7.052025 2.167135 3.950044 9.674284 8.233663 3.938686 6.237777 7.350660 9.448573 8.700993 1.094172 4.847134 12.063077 3.459902 6.793638 2.180466 6.198946 13.055676 9.549020 6.107368 5.033353 7.017314 6.682377 10.366648 11.249703 9.117122 0.000000 10.850970 8.449613 12.202531 11.125039 5.931778 2.576296 9.989481 4.642086 4.843032 3.473640 6.635414 3.943779 2.167037 8.764129 8.002064 6.234108 3.938054 6.392926 8.956185 7.537488 4.843751 1.094186 9.842474 6.795114 3.458845 6.198607 2.180026 10.661127 9.881523 6.651176 7.019725 5.030969 5.492744 9.993954 10.006303 7.638307 4.637656 0.000000 2.477504 5.434600 3.754550 3.107629 5.706618 8.721074 3.246123 6.508329 7.889068 6.274238 4.562152 8.866833 7.532362 3.111087 4.375597 8.534770 5.163986 4.097344 3.719622 3.328204 10.240998 7.756889 1.102232 9.918522 5.531593 10.705533 6.888691 2.216161 5.881084 6.257550 8.063787 4.262087 4.736087 4.114777 3.438251 3.497378 10.997394 8.806441 0.000000 2.463409 7.014881 2.907195 3.751345 7.280171 10.083914 3.513543 8.022116 9.365577 7.732769 6.040425 10.289459 8.890117 3.996910 5.859217 10.003624 6.634143 5.306572 4.944561 4.222612 11.649687 8.992724 1.101741 11.360837 6.823556 12.130843 8.064953 2.222727 7.357316 7.886573 9.527971 5.855582 5.839664 5.206822 3.266436 3.962245 12.371732 9.983026 1.823282 0.000000 11.087915 6.082249 12.468830 10.762353 4.943623 5.315732 9.549877 4.682302 3.455450 5.917224 5.950061 3.947421 6.121377 8.310830 6.511546 2.159896 7.201954 6.739333 7.668661 7.889703 3.436297 7.526790 11.454717 1.095429 8.377802 2.194059 8.524696 12.479038 7.037257 4.566697 2.478411 7.384232 6.656072 8.280194 10.037480 8.618791 4.360940 7.889574 10.511930 11.936377 0.000000 7.384690 6.669034 8.707955 7.660419 5.047066 5.310864 7.224072 4.686483 5.915079 3.455097 5.017160 6.119485 3.945983 6.224551 5.976222 7.200069 2.158020 4.655327 6.521828 5.293807 7.520960 3.434637 5.986712 8.375727 1.095511 8.518038 2.194550 6.529741 7.838296 5.840239 7.393279 2.480712 4.268695 7.416698 7.293234 5.417984 7.885178 4.360207 5.015082 6.228573 9.337488 0.000000 12.748421 7.987387 14.157543 12.564848 6.216596 4.564883 11.229177 5.387773 3.955460 6.182354 7.371766 3.456711 5.776902 9.925926 8.263309 3.441379 7.609674 7.927114 9.479213 9.209582 2.161503 6.965852 12.806626 2.194182 8.493969 1.095395 8.214772 13.837313 9.124360 6.098080 4.339415 8.123139 7.516449 10.242311 11.582956 9.776349 2.526062 6.976977 11.788430 13.200233 2.515980 9.559632 0.000000 9.698801 8.456898 10.966240 10.068599 6.297870 4.559865 9.259004 5.390222 6.178585 3.958994 6.616017 5.774775 3.458025 8.196922 7.834604 7.611097 3.442464 6.186677 8.545791 7.033739 6.962864 2.160955 8.340087 8.498146 2.195935 8.214293 1.095439 8.965598 9.776251 7.112179 8.133993 4.342038 5.428706 9.533022 9.211929 7.012528 6.975257 2.526242 7.388443 8.426960 9.567327 2.518065 9.122783 0.000000 3.012758 6.391549 3.902340 2.750174 7.381492 10.680704 4.801068 8.341643 9.714843 8.184144 6.376587 10.771209 9.487978 4.970155 5.764316 10.249574 7.016607 6.320937 5.057021 5.635743 12.130654 9.698266 2.178429 11.636492 7.338005 12.517304 8.745006 1.103246 6.320826 7.666248 9.672380 6.022515 7.077754 4.933858 5.219409 5.956486 12.924757 10.761792 2.557824 3.125603 12.146488 6.669090 13.593286 9.170329 0.000000 3.058996 7.784886 3.180471 3.512920 8.641390 11.783994 5.025596 9.546461 10.927150 9.315081 7.498869 11.941999 10.558722 5.587999 6.963660 11.489986 8.118947 7.156337 6.035676 6.209644 13.316019 10.664302 2.184438 12.876958 8.303821 13.738298 9.644936 1.103281 7.730007 9.034552 10.918370 7.202091 7.843478 5.908119 5.145586 6.243276 14.083104 11.694237 3.127976 2.545738 13.393104 7.566462 14.817328 9.966397 1.792708 0.000000 3.856024 7.472424 4.498507 4.219609 7.909951 10.631981 5.453532 8.633912 10.058012 8.194051 6.928400 10.938337 9.342836 5.603900 6.658811 10.797626 6.882216 6.576531 6.034232 5.888769 12.352735 9.297868 2.160109 12.188731 6.876349 12.914306 8.184234 1.106782 7.677838 8.383777 10.364897 6.050204 7.109672 6.166830 5.566065 5.933968 13.039752 10.301800 2.571525 2.611854 12.818470 6.036756 14.007692 8.420258 1.791332 1.790374 0.000000 5.620123 2.130096 6.883415 4.626448 4.616754 8.855923 4.910484 6.006376 6.607010 7.045428 4.111786 8.063431 8.410541 4.259754 2.786111 6.113274 7.053652 5.147248 2.889878 5.212911 8.887218 9.529889 6.742759 7.166454 8.338808 8.507048 9.503775 7.389931 1.106044 4.081105 5.078664 6.196656 6.140334 2.412332 5.900814 6.245979 9.959106 10.516947 6.251388 7.547499 7.119674 8.581701 9.352391 10.490251 6.766785 8.006949 8.157353 0.000000 4.974979 2.128103 6.384913 3.714953 4.617627 8.843438 4.879848 5.996281 6.872485 6.759537 4.084324 8.265326 8.185662 4.214795 2.752017 6.705304 6.454569 5.120149 2.851254 5.165766 9.268051 9.129244 5.765774 7.898861 7.605477 9.112704 8.886613 6.135044 1.105470 4.178877 5.813554 5.474146 6.125771 2.381173 5.893634 6.197544 10.283521 10.171394 5.263799 6.722287 8.047817 7.668396 10.043558 9.790392 5.365804 6.820178 6.822106 1.808516 0.000000 6.675748 2.053965 8.083613 5.498821 4.473943 8.486478 6.242171 5.761360 6.305856 6.772938 4.431377 7.698904 8.081459 5.385901 3.334070 5.856370 6.811657 5.726422 3.961600 6.115760 8.490888 9.196603 7.432680 6.866552 8.078482 8.135962 9.201331 7.863680 1.099447 3.694674 4.933767 6.003245 6.607550 3.703166 7.228559 7.205687 9.532727 10.158991 6.811367 8.352921 6.865846 8.346549 8.967116 10.184630 7.094963 8.598524 8.476361 1.807557 1.808193 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2770850 0.0755825 0.0644597</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= 324 324 325 325 325 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 24310 NPrTT= 123927 LenC2= 19347 LenP2D= 58203.</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= 340 RedAO= T EigKep= 3.79D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 319 319 319 319 320 MxSgAt= 50 MxSgA2= 50.</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">-1636.26029939539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.50668082050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246381425112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.74200555203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235324731530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.58452952329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.157476028747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.87854550005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.294015976768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.96878379864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090238298591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97674316803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007959369384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97887176649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002128598459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97919906811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327301626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97922816629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029098175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97927093299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042766704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97927000909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000923901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97927172352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001714424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97927185764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97927194159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97927194854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97927194899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97927194922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.97927194930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</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">-1636.97927195</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">1.633027155045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.493687613465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.392992956783e+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">Keep J ints in memory in canonical form, NReq=1700486745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      371570 IEndB=      371570 NGot=  2818572288 MDV=  1137911284</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1137911284 LenY=  1137795243</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57970 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-1.33980485e+00 -1.02598552e+00 -6.41806892e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.079890800 -0.003919007 -0.091101585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019208174 0.028943582 0.025201702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.156540480 0.072843493 -0.044296014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029992368 -0.060583841 0.166163424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004924098 0.003768511 0.026998141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028829553 -0.008732123 -0.016137451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033692956 0.033593348 -0.005398827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024068711 0.004871057 -0.004417935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025540603 0.004385988 0.013729037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024568827 0.010338483 0.012520874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033820975 -0.009940495 -0.013117928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008184529 -0.015485648 -0.002967475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013469084 0.009511098 -0.006633686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014555063 0.006566281 -0.003515733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020067739 -0.002880720 -0.015375351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003736787 0.029299498 0.001482440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014541555 -0.023886228 0.008864315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001920787 0.000836207 -0.014884072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002785800 0.002469377 0.007344659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007814227 -0.004361091 -0.007540451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029109251 0.029367383 -0.016591279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013168294 -0.042053232 -0.006116986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012668428 -0.039490656 -0.031678113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026375305 0.005413746 0.014345659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025462656 0.010052584 0.013620770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026572432 -0.015382743 -0.014217631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029629775 -0.001571680 -0.016317337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008062220 -0.005796947 0.002235585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004131587 -0.013376681 0.012132261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003678553 0.004585460 0.008517500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005860146 -0.004330550 0.002644264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003449661 0.007002841 0.000897536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006405160 -0.001013854 -0.000405836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002209268 0.001220268 0.002669026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007998210 0.000222323 0.003198329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001853157 -0.000676642 -0.006619965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002416410 -0.005248165 -0.001081789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004335533 0.003257459 -0.002353712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007121563 0.002531672 0.001372809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000602053 0.005391336 -0.004009630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002236992 0.005993972 0.001059640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004410644 -0.004198209 0.002550726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004729856 0.003433325 -0.002642660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719578 -0.005573557 -0.001314799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683855 -0.002982301 0.005396886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006071163 0.001248263 -0.001555000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001688459 -0.004160919 -0.004185428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007257295 -0.005274765 -0.000450334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004063071 -0.009886744 -0.002243129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001490927 0.003659240 0.004224552</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.166163424</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026405472</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">-1637.09169875688</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09170527638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006519493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09169877797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006498408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09170544761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006669638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09170579602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09170579789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09170580151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09170580191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09170580199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09170580198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1637.09170580</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">1.629953311436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.334991235676e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.316014106416e+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">Keep J ints in memory in canonical form, NReq=1700486745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      371570 IEndB=      371570 NGot=  2818572288 MDV=  1137911284</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1137911284 LenY=  1137795243</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57970 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="340">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-88.264866 -18.816770 -18.759984 -18.759184 -14.051116 -14.031920 -13.999157 -9.983708 -9.976569 -9.975048 -9.964215 -9.956660 -9.956403 -9.952120 -9.951904 -9.936152 -9.936132 -9.926034 -9.924960 -9.923495 -9.922431 -9.921751 -9.920931 -9.920689 -9.920299 -9.919214 -9.914328 -9.914004 -9.911962 -7.857331 -5.877799 -5.875054 -5.873891 -0.991328 -0.954073 -0.897744 -0.870458 -0.868780 -0.844895 -0.789331 -0.783730 -0.768226 -0.734807 -0.730827 -0.703934 -0.698302 -0.689721 -0.679881 -0.664409 -0.647267 -0.626580 -0.610626 -0.584186 -0.582384 -0.564698 -0.555390 -0.546047 -0.539070 -0.516041 -0.512096 -0.497264 -0.488458 -0.481977 -0.452394 -0.441889 -0.439939 -0.437672 -0.429635 -0.428966 -0.428032 -0.420194 -0.414728 -0.413030 -0.406299 -0.399766 -0.396771 -0.393164 -0.385884 -0.383046 -0.381780 -0.373044 -0.371451 -0.367099 -0.353986 -0.349786 -0.339498 -0.336641 -0.335085 -0.325556 -0.325225 -0.319903 -0.315446 -0.308741 -0.304971 -0.296040 -0.281190 -0.252255 -0.245433 -0.239076 -0.237104 -0.236920 -0.233786 -0.231654 -0.219840 -0.211740 -0.201104 -0.178783 -0.125203 -0.110189 -0.060469 -0.049595 -0.043119 -0.041053 -0.025653 -0.014166 -0.012041 0.003169 0.016458 0.024600 0.051485 0.073484 0.080705 0.083255 0.084061 0.089356 0.095046 0.097360 0.100876 0.101818 0.115623 0.123578 0.126221 0.129748 0.131164 0.134996 0.139127 0.145766 0.146918 0.149582 0.153174 0.156304 0.158497 0.163211 0.164620 0.169861 0.173320 0.181537 0.188597 0.193907 0.201669 0.209335 0.214176 0.219779 0.221073 0.224477 0.225253 0.232078 0.239017 0.246306 0.247766 0.251526 0.255544 0.258918 0.264035 0.267793 0.269746 0.273214 0.273950 0.277588 0.284340 0.285521 0.293732 0.298878 0.305166 0.311524 0.314977 0.320262 0.327565 0.331323 0.335548 0.341391 0.344237 0.350133 0.353510 0.359347 0.362366 0.365509 0.368308 0.371705 0.373472 0.376355 0.377685 0.383592 0.384238 0.387987 0.393406 0.400559 0.402663 0.407083 0.410016 0.416108 0.419552 0.424596 0.430548 0.440513 0.446353 0.446464 0.451182 0.455260 0.469240 0.475827 0.484667 0.495532 0.502911 0.509736 0.513189 0.529331 0.538248 0.547895 0.552450 0.560850 0.567654 0.583822 0.585452 0.590312 0.594149 0.602503 0.609062 0.615230 0.618319 0.624243 0.635285 0.640116 0.645390 0.656328 0.664730 0.674303 0.679532 0.691666 0.700946 0.705163 0.716323 0.731036 0.734190 0.748721 0.755191 0.771363 0.779526 0.791501 0.795426 0.808182 0.815250 0.818116 0.824402 0.839811 0.863182 0.884681 0.895291 0.909448 0.919124 0.921533 0.930547 0.933148 0.942769 0.951873 0.956385 0.961875 0.969613 0.982346 0.995030 1.001032 1.008111 1.015468 1.033704 1.039637 1.048621 1.057709 1.067793 1.072673 1.102274 1.107395 1.116519 1.124777 1.128348 1.139718 1.153635 1.160393 1.178818 1.196127 1.200821 1.228357 1.235916 1.250451 1.258957 1.297073 1.307860 1.345235 1.364799 1.379155 1.441274 1.460046 1.468032 1.492963 1.515154 1.537523 1.580102 1.784310 5.094578 5.109274 5.180200 7.303089 22.249261 22.311735 22.438548 22.482496 22.496089 22.505008 22.542584 22.557264 22.559905 22.581925 22.593169 22.608957 22.624907 22.656970 22.670830 22.678633 22.686237 22.701402 22.747296 22.763412 22.768885 22.789068 31.500754 31.541355 31.574664 41.413504 41.441462 41.540975 191.523739</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">121.097812 29.116736 29.119435 29.119443 22.044781 22.047560 22.045218 15.954731 15.954709 15.955326 15.958258 15.955727 15.956445 15.953430 15.953409 15.952056 15.953139 15.954652 15.954307 15.954213 15.955794 15.955325 15.955713 15.955609 15.954109 15.952861 15.953997 15.953970 15.957084 18.404906 17.466487 17.473515 17.476067 2.513940 2.610056 1.860681 1.835479 2.860791 1.840173 1.509662 1.679269 1.620237 1.640129 1.537981 1.684266 1.633798 1.678844 1.713866 1.705628 1.727695 2.129039 1.631998 1.586180 1.474079 1.640514 2.052872 1.531461 1.553347 1.399538 1.479928 1.495151 1.268216 1.497119 1.448855 1.448959 1.182476 1.479353 1.221783 1.293869 1.517036 1.336208 1.332549 1.638390 1.638378 1.438424 1.177513 1.287169 1.496116 2.161276 1.141447 1.406105 1.550457 1.271313 1.276653 1.391367 1.263695 1.093381 1.184794 1.423594 1.436608 1.377483 1.745032 1.831941 1.590706 1.217404 1.277105 2.086952 1.227196 1.429228 1.252652 2.197561 2.185436 2.252341 1.800334 1.908225 1.419274 1.831258 2.464987 1.669679 1.482312 1.523023 2.373917 1.974271 1.823292 1.719351 2.726172 1.632245 1.948972 2.640337 1.242785 1.574631 1.708601 1.409390 1.160083 1.362737 1.295490 1.397384 1.306613 1.607833 1.542478 1.294290 1.198729 1.337455 1.843191 1.250327 1.214675 1.272118 1.336117 1.279706 1.467999 1.594145 1.202989 1.442868 1.484196 1.490905 1.116558 1.207612 1.522007 1.855420 1.671348 1.256217 1.353858 1.225968 1.340762 1.763970 1.983329 1.391386 1.359800 1.457724 1.319756 1.406738 1.397771 1.448191 1.504546 1.504536 1.421401 1.540949 1.641774 1.557027 1.743747 1.617874 1.596978 1.622991 1.608743 1.637313 1.524258 1.641455 1.560599 1.393560 1.673655 1.648686 1.992102 1.649739 1.965831 1.557763 1.809415 1.957551 2.003236 1.692622 1.929492 1.813398 2.006854 1.862553 2.084968 1.969735 1.795231 2.115733 1.890644 2.195593 2.102004 2.185308 2.137823 1.878579 1.816481 2.094079 1.979480 2.308833 1.906661 1.822984 1.944742 2.040344 2.103697 1.981245 2.513145 2.549276 2.060960 2.216919 2.091850 2.202444 2.215539 2.322304 2.144771 2.353780 2.571464 2.292436 2.088384 2.708837 2.392898 2.956792 2.172406 2.283709 2.369918 2.483837 2.785252 2.026997 2.261681 2.696897 2.481548 2.626714 2.576810 2.447353 2.602024 2.550143 2.511864 2.596870 2.412995 2.575743 2.429634 2.314350 2.528286 2.544983 2.503580 2.277946 2.711449 2.767751 2.766741 2.652232 2.791247 2.857898 2.777252 2.836112 3.010028 2.867157 2.869170 2.917446 2.934944 2.778008 2.895930 2.898673 2.851480 2.847681 2.745779 2.904299 2.818995 2.609347 2.648761 2.774870 2.730209 2.624200 2.958177 2.781610 2.757908 2.922672 2.721206 2.691732 2.807590 2.860567 2.815467 2.899475 2.731563 2.797596 3.020054 2.875537 2.874923 2.884566 3.046968 2.947428 3.171863 4.279919 4.394638 3.007406 3.011432 2.965880 4.065853 4.359666 4.111031 5.411503 13.867076 13.890238 13.806767 29.673885 57.411531 57.410122 57.406944 57.408683 57.406029 57.395206 57.411820 57.399459 57.398099 57.405476 57.413649 57.381950 57.406858 57.396867 57.397953 57.401520 57.403617 57.401975 57.394404 57.383003 57.382991 57.384301 80.067702 80.069766 80.066849 105.857572 105.854787 105.840725 495.244535</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.629953311436D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT34991.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 17:04:46 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
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                        <matrix cols="1"
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S O O O N N N C C C C C C C C C C C C C C C C C C C C 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="50">0.954929 -0.318953 -0.547353 -0.559366 -0.482564 -0.034213 -0.470012 0.227085 0.240203 0.223788 0.270562 -0.091493 -0.105324 0.269370 0.163244 -0.384506 -0.337811 -0.279881 -0.406887 -0.392914 -0.307431 -0.308409 -0.539387 -0.257431 -0.265219 -0.232677 -0.237356 -0.620813 -0.530663 0.347137 0.233996 0.266695 0.273405 0.299933 0.263140 0.231065 0.267341 0.267339 0.262508 0.260173 0.231022 0.229707 0.234641 0.234026 0.259629 0.250467 0.226100 0.232424 0.248655 0.242080</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.52981828e+00 -5.85549632e-01 2.56928868e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.8884 -1.4883 0.6530</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2144</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-234.5113 -156.0419 -166.1789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.1049 -2.4844 15.7101</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-48.9339 29.5354 19.3985 -22.1049 -2.4844 15.7101</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-653.2849 5.7609 77.4810 -54.6651 -21.7424 45.3365 -23.9519 30.8068 25.2697 5.1433</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19919.0230 -3319.6242 -1558.1788 -203.5371 372.7454 440.4933 -444.8157 161.0942 -593.8463 -2908.2526 -3108.7536 -832.7297 -22.6438 77.3352 282.9066</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1637.0917058</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.827E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.051E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-36.3811812,21.9588822,14.422299,-16.4344306,-1.8471037,11.6801109</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H21N3O3S1)]</scalar>
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                  <bond atomRefs2="a29 a50" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16N3O.C2H5O2S/c1-24-19-12-13(21)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20;1-2-5(3)4/h2-12,21,23H,1H3;2H2,1H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151602</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H21N3O3S)]</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="5.73631"
                        y3="-0.39584"
                        z3="-0.57244"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.15703"
                        y3="1.34454"
                        z3="2.32266"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.16076"
                        y3="-0.22639"
                        z3="-1.34674"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.64452"
                        y3="-0.24388"
                        z3="1.0510"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.81551"
                        y3="0.56848"
                        z3="0.77553"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.62634"
                        y3="-0.66616"
                        z3="-0.80947"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.41316"
                        y3="1.04253"
                        z3="-1.33729"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.04729"
                        y3="0.14317"
                        z3="0.22106"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1823"
                        y3="1.01076"
                        z3="0.33565"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.21318"
                        y3="-1.14643"
                        z3="-0.37977"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.44767"
                        y3="0.6146"
                        z3="0.17286"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.46429"
                        y3="0.54045"
                        z3="-0.17931"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5319"
                        y3="-1.48458"
                        z3="-0.91238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.09483"
                        y3="0.85948"
                        z3="-0.87668"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.53969"
                        y3="1.05089"
                        z3="1.00251"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.11264"
                        y3="2.32793"
                        z3="0.91048"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.18013"
                        y3="-2.14744"
                        z3="-0.42427"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.71187"
                        y3="0.32267"
                        z3="-1.19186"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.83338"
                        y3="1.18375"
                        z3="0.49219"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.01949"
                        y3="0.40722"
                        z3="-1.70013"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.62157"
                        y3="1.3848"
                        z3="-0.04332"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.71948"
                        y3="-2.76334"
                        z3="-1.54819"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.05078"
                        y3="-2.19945"
                        z3="-0.9861"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.25419"
                        y3="3.11932"
                        z3="1.02108"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.40834"
                        y3="-3.38376"
                        z3="-1.02243"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.5239"
                        y3="2.63905"
                        z3="0.55114"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.68396"
                        y3="-3.68924"
                        z3="-1.61003"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.78544"
                        y3="-3.21646"
                        z3="-0.11837"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.20782"
                        y3="1.78744"
                        z3="3.24931"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.84323"
                        y3="1.0181"
                        z3="1.69689"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.14705"
                        y3="2.72707"
                        z3="1.24021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.20919"
                        y3="-1.93571"
                        z3="0.03177"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.11048"
                        y3="0.02359"
                        z3="-1.84695"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.67052"
                        y3="1.52543"
                        z3="1.10459"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.51403"
                        y3="0.87766"
                        z3="-2.36051"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.20859"
                        y3="0.15831"
                        z3="-2.75158"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.56819"
                        y3="0.99558"
                        z3="-0.43015"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.71332"
                        y3="-2.97178"
                        z3="-1.9557"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.97202"
                        y3="-2.12358"
                        z3="-0.77296"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.24593"
                        y3="-2.29211"
                        z3="-2.06645"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.18408"
                        y3="4.1222"
                        z3="1.45614"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.61336"
                        y3="-4.13738"
                        z3="-1.03746"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.41123"
                        y3="3.27371"
                        z3="0.6499"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.8408"
                        y3="-4.66236"
                        z3="-2.08797"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.6479"
                        y3="-2.99231"
                        z3="0.95308"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.86601"
                        y3="-3.22913"
                        z3="-0.34073"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.37957"
                        y3="-4.22681"
                        z3="-0.31692"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.6471"
                        y3="2.74626"
                        z3="2.91609"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.00165"
                        y3="1.02276"
                        z3="3.33392"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.70349"
                        y3="1.9194"
                        z3="4.2173"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 21 N 3 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.3186999999997</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/C20H16N3O.C2H5O2S/c1-24-19-12-13(21)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20;1-2-5(3)4/h2-12,21,23H,1H3;2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,25,26,27,16,17,21,22,20,18,19,14,9,10,12,13,11,15,8,7,6,5,2;28,23,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17);(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2;3.1,4.1,5.3/rA:50S3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s8;s8;s5;s6s9;s6s10;s7;s2s11;s9;s10;s11;s14s15;s14s18;s12;s13;s1;s16;s17;s21s24;s22s25;s23;s2;s5;s16;s17;s18;s19;s7;s20;s21;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/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-22971.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=000151602-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000151602</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="50">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="50">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000165 0.000051 0.108723 0.024462</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.005538e-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">2751.9320746280</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.736305"
                                 y3="-0.395836"
                                 z3="-0.572442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.157029"
                                 y3="1.344536"
                                 z3="2.322659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.160758"
                                 y3="-0.226385"
                                 z3="-1.346739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.644519"
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                        <bondArray>
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                           <bond atomRefs2="a1 a4" order="S"/>
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                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
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                           <bond atomRefs2="a10 a17" order="S"/>
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                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
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                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
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                           <bond atomRefs2="a24 a41" order="S"/>
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                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 21 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.3186999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16N3O.C2H5O2S/c1-24-19-12-13(21)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20;1-2-5(3)4/h2-12,21,23H,1H3;2H2,1H3">
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.858135 7.597912 7.029176 0.000000 4.710108 1.405503 6.224699 4.304469 2.414788 6.652174 3.705614 3.781669 4.769012 4.563214 1.439157 6.140434 5.984679 2.446724 0.000000 9.376661 4.603411 10.824151 9.128078 2.896663 3.770157 7.958791 2.526543 1.438823 3.813786 4.019377 2.491917 4.246625 6.624418 4.825291 0.000000 7.136324 5.020142 8.608820 7.237109 2.991440 3.770803 6.503411 2.532854 3.815814 1.439164 3.261158 4.250940 2.491676 5.246089 4.434235 5.054217 0.000000 5.113211 3.687033 6.474077 5.448162 2.502782 5.442464 3.773449 3.105077 4.239252 3.372480 1.420381 5.278753 4.621016 2.462924 2.455781 4.802887 3.204729 0.000000 3.472110 2.487286 4.908808 3.202021 3.711229 7.795116 2.421292 4.997721 6.020197 5.626524 2.473358 7.356671 7.043401 1.430847 1.397036 6.069530 5.295749 2.842234 0.000000 3.966266 4.219620 5.192201 4.597112 3.767243 6.790615 2.502980 4.505486 5.618476 4.698155 2.453918 6.661082 5.917548 1.427915 2.819358 6.069856 4.288551 1.405479 2.464075 0.000000 11.508778 7.179755 12.949237 11.435686 4.943184 2.404976 10.123602 3.793020 2.496709 4.258811 6.121734 1.438999 3.654497 8.771888 7.244919 2.844988 5.687554 6.523777 8.474273 7.879499 0.000000 9.796374 7.459115 11.173907 10.039314 4.993367 2.401306 8.981584 3.791342 4.252206 2.499706 5.633611 3.652894 1.440370 7.746639 6.979487 5.686328 2.844435 5.411766 7.917231 6.558299 4.805170 0.000000 1.973344 6.218443 2.911196 2.885573 6.721474 9.799430 3.322700 7.571511 8.935107 7.364889 5.518215 9.934511 8.612714 3.632463 5.181420 9.525526 6.256403 5.022912 4.306775 4.061195 11.297557 8.806323 0.000000 10.710069 5.841681 12.128533 10.454494 4.288537 4.221290 9.219429 3.790497 2.462677 4.932013 5.394496 2.852302 5.045383 7.919368 6.152049 1.393436 6.267191 6.113921 7.366118 7.356597 2.451785 6.441488 10.904154 0.000000 7.757327 6.334632 9.138031 7.993795 4.382277 4.217372 7.319903 3.793918 4.929824 2.463010 4.567315 5.044713 2.851049 6.189086 5.697142 6.266115 1.392252 4.273359 6.414703 5.155659 6.438101 2.450038 6.566898 7.386804 0.000000 11.716026 7.031993 13.142043 11.545339 5.148451 3.685282 10.240129 4.292457 2.860221 5.114429 6.316740 2.461798 4.807736 8.915606 7.253985 2.457665 6.536845 6.876661 8.483247 8.182424 1.391426 6.070335 11.730226 1.436554 7.462457 0.000000 9.100772 7.453739 10.439313 9.397618 5.225920 3.681404 8.534235 4.294843 5.111170 2.863751 5.613277 4.806958 2.462973 7.390740 6.865384 6.537820 2.458599 5.272757 7.655486 6.237917 6.068773 1.390467 7.901586 7.466250 1.437293 7.265205 0.000000 2.857360 6.941432 3.512966 3.197417 7.661424 10.741824 4.637657 8.529597 9.924510 8.266270 6.576746 10.916730 9.510132 4.942437 6.123160 10.534448 7.053758 6.278454 5.333791 5.460345 12.300289 9.622532 1.525441 11.926214 7.252296 12.752902 8.612747 0.000000 5.641158 1.469356 7.050583 4.557383 4.092186 8.318629 5.143467 5.475387 6.176249 6.428300 3.733391 7.604432 7.808335 4.321072 2.457029 5.836913 6.360556 4.909927 2.890923 5.141727 8.503110 8.880226 6.474287 6.963939 7.620087 8.233161 8.805500 7.012818 0.000000 7.102067 2.121129 8.653105 6.640833 1.025585 4.840504 6.069303 2.096024 2.706341 3.297644 2.037618 4.106129 4.505618 4.707089 2.482241 2.735748 3.825370 3.353624 3.872487 4.484200 5.098561 5.753485 7.231211 4.062817 5.204847 5.084186 6.040123 8.072540 3.508676 0.000000 8.670957 3.741661 10.102002 8.340916 2.578453 4.675693 7.246894 2.779414 2.199022 4.199136 3.512028 3.487968 4.928435 5.953684 4.056856 1.095631 5.240832 4.457519 5.267444 5.602439 3.939728 6.355496 9.001990 2.154511 6.558013 3.447569 7.041396 10.004781 4.887153 2.197519 0.000000 6.171320 4.227854 7.690137 6.177947 2.681750 4.672325 5.666595 2.781402 4.196834 2.192778 2.637314 4.927652 3.483573 4.422086 3.594538 5.232662 1.093397 2.728712 4.381807 3.668212 6.350216 3.937426 5.364039 6.549355 2.155494 7.031667 3.448897 6.131759 5.482368 3.449581 5.192027 0.000000 5.998760 4.553799 7.292704 6.448999 2.769723 4.684560 4.664897 2.835879 3.895424 2.818315 2.177257 4.690824 3.854103 3.451679 3.449321 4.682561 2.807406 1.093086 3.934948 2.169215 5.956353 4.569583 5.685205 5.914347 3.738218 6.472763 4.523721 6.946056 5.870050 3.752965 4.581155 2.716272 0.000000 3.281943 2.798941 4.610814 2.651415 4.598755 8.792304 2.597587 5.948500 6.915008 6.630241 3.476279 8.294196 8.062454 2.168028 2.185422 6.833226 6.273453 3.933695 1.092057 3.441325 9.363786 8.946667 4.488968 8.083842 7.376939 9.278144 8.656875 5.334229 2.609207 4.580630 5.941924 5.308729 5.026236 0.000000 2.512558 5.780963 3.041681 3.764875 6.191477 9.398694 1.041321 7.089072 8.156010 7.299016 4.798176 9.245623 8.509656 2.053348 4.492959 8.424296 6.732291 4.016247 3.325091 2.623005 10.409467 9.039215 3.412590 9.661360 7.417860 10.599072 8.557509 4.837925 6.133220 6.721791 7.794579 5.995571 4.730673 3.624644 0.000000 4.183360 5.316091 5.161933 5.140719 4.664112 7.153164 2.764452 5.191276 6.270513 5.184579 3.444039 7.161696 6.247795 2.189133 3.916294 6.814206 4.713414 2.167933 3.458896 1.096938 8.375581 6.717600 4.093172 8.047860 5.349615 8.766610 6.328022 5.578238 6.218097 5.462757 6.442397 4.239999 2.492905 4.344688 2.446521 0.000000 12.383734 8.208453 13.813665 12.364478 5.893162 2.583808 11.018852 4.646417 3.471443 4.853545 7.052025 2.167135 3.950044 9.674283 8.233663 3.938685 6.237777 7.350660 9.448573 8.700993 1.094171 4.847133 12.063077 3.459902 6.793637 2.180467 6.198945 13.055676 9.549020 6.107368 5.033353 7.017313 6.682376 10.366647 11.249703 9.117122 0.000000 10.850970 8.449612 12.202531 11.125038 5.931778 2.576296 9.989480 4.642085 4.843032 3.473640 6.635413 3.943779 2.167037 8.764128 8.002063 6.234108 3.938053 6.392926 8.956185 7.537488 4.843751 1.094185 9.842474 6.795114 3.458844 6.198607 2.180026 10.661126 9.881523 6.651176 7.019725 5.030968 5.492743 9.993953 10.006303 7.638307 4.637656 0.000000 2.477504 5.434600 3.754550 3.107630 5.706619 8.721075 3.246123 6.508329 7.889069 6.274238 4.562153 8.866834 7.532362 3.111087 4.375597 8.534771 5.163986 4.097344 3.719622 3.328205 10.240999 7.756889 1.102231 9.918522 5.531594 10.705534 6.888692 2.216162 5.881085 6.257550 8.063788 4.262088 4.736088 4.114777 3.438251 3.497378 10.997394 8.806440 0.000000 2.463409 7.014881 2.907195 3.751346 7.280171 10.083914 3.513542 8.022116 9.365578 7.732768 6.040425 10.289459 8.890116 3.996909 5.859217 10.003624 6.634143 5.306572 4.944560 4.222612 11.649688 8.992724 1.101741 11.360837 6.823557 12.130843 8.064953 2.222728 7.357316 7.886572 9.527972 5.855582 5.839664 5.206822 3.266435 3.962245 12.371732 9.983026 1.823282 0.000000 11.087916 6.082249 12.468829 10.762353 4.943623 5.315732 9.549877 4.682303 3.455449 5.917224 5.950061 3.947421 6.121377 8.310830 6.511546 2.159896 7.201954 6.739334 7.668662 7.889703 3.436297 7.526789 11.454717 1.095429 8.377802 2.194059 8.524696 12.479038 7.037257 4.566697 2.478411 7.384232 6.656071 8.280195 10.037480 8.618792 4.360940 7.889574 10.511931 11.936377 0.000000 7.384690 6.669034 8.707954 7.660419 5.047067 5.310863 7.224071 4.686482 5.915080 3.455096 5.017160 6.119485 3.945982 6.224550 5.976222 7.200069 2.158020 4.655327 6.521827 5.293807 7.520960 3.434638 5.986712 8.375727 1.095511 8.518038 2.194551 6.529741 7.838296 5.840238 7.393280 2.480712 4.268695 7.416698 7.293233 5.417984 7.885177 4.360207 5.015082 6.228573 9.337487 0.000000 12.748421 7.987388 14.157543 12.564847 6.216596 4.564884 11.229177 5.387773 3.955459 6.182354 7.371766 3.456711 5.776902 9.925926 8.263310 3.441379 7.609674 7.927115 9.479213 9.209582 2.161503 6.965852 12.806626 2.194183 8.493969 1.095395 8.214772 13.837313 9.124360 6.098080 4.339415 8.123139 7.516449 10.242311 11.582957 9.776349 2.526063 6.976977 11.788430 13.200233 2.515979 9.559632 0.000000 9.698802 8.456898 10.966240 10.068599 6.297870 4.559864 9.259004 5.390221 6.178585 3.958994 6.616018 5.774775 3.458024 8.196922 7.834604 7.611097 3.442464 6.186677 8.545791 7.033739 6.962864 2.160955 8.340088 8.498146 2.195935 8.214293 1.095439 8.965598 9.776251 7.112179 8.133993 4.342038 5.428706 9.533022 9.211929 7.012528 6.975256 2.526242 7.388443 8.426960 9.567327 2.518065 9.122783 0.000000 3.012758 6.391549 3.902340 2.750175 7.381493 10.680704 4.801068 8.341643 9.714843 8.184143 6.376587 10.771208 9.487977 4.970155 5.764316 10.249574 7.016606 6.320937 5.057020 5.635743 12.130654 9.698266 2.178428 11.636491 7.338004 12.517304 8.745005 1.103245 6.320827 7.666248 9.672380 6.022514 7.077754 4.933858 5.219408 5.956486 12.924756 10.761791 2.557823 3.125603 12.146488 6.669089 13.593285 9.170328 0.000000 3.058996 7.784886 3.180471 3.512920 8.641390 11.783994 5.025596 9.546460 10.927151 9.315080 7.498869 11.941999 10.558721 5.587998 6.963660 11.489986 8.118946 7.156336 6.035675 6.209644 13.316019 10.664302 2.184438 12.876958 8.303821 13.738298 9.644936 1.103280 7.730007 9.034552 10.918370 7.202091 7.843478 5.908119 5.145585 6.243275 14.083103 11.694236 3.127975 2.545738 13.393104 7.566461 14.817327 9.966397 1.792708 0.000000 3.856024 7.472424 4.498508 4.219610 7.909951 10.631981 5.453532 8.633912 10.058013 8.194051 6.928401 10.938337 9.342836 5.603900 6.658811 10.797626 6.882217 6.576531 6.034232 5.888770 12.352736 9.297869 2.160110 12.188731 6.876349 12.914306 8.184234 1.106783 7.677838 8.383777 10.364897 6.050204 7.109672 6.166831 5.566065 5.933968 13.039752 10.301800 2.571525 2.611855 12.818470 6.036756 14.007692 8.420258 1.791332 1.790374 0.000000 5.620123 2.130096 6.883415 4.626448 4.616754 8.855923 4.910485 6.006376 6.607009 7.045428 4.111786 8.063430 8.410541 4.259753 2.786110 6.113274 7.053652 5.147248 2.889878 5.212910 8.887218 9.529889 6.742758 7.166453 8.338808 8.507047 9.503775 7.389932 1.106044 4.081105 5.078663 6.196656 6.140334 2.412332 5.900814 6.245979 9.959105 10.516946 6.251388 7.547499 7.119674 8.581701 9.352390 10.490251 6.766785 8.006949 8.157354 0.000000 4.974979 2.128103 6.384912 3.714952 4.617628 8.843439 4.879848 5.996281 6.872486 6.759537 4.084325 8.265327 8.185662 4.214795 2.752017 6.705304 6.454569 5.120149 2.851255 5.165767 9.268052 9.129244 5.765773 7.898861 7.605478 9.112705 8.886613 6.135043 1.105470 4.178877 5.813555 5.474146 6.125771 2.381173 5.893634 6.197545 10.283521 10.171394 5.263799 6.722287 8.047818 7.668396 10.043559 9.790392 5.365804 6.820178 6.822106 1.808517 0.000000 6.675749 2.053964 8.083612 5.498821 4.473942 8.486479 6.242172 5.761361 6.305855 6.772938 4.431377 7.698904 8.081458 5.385901 3.334070 5.856370 6.811657 5.726422 3.961601 6.115760 8.490888 9.196603 7.432680 6.866552 8.078482 8.135961 9.201331 7.863680 1.099447 3.694674 4.933766 6.003245 6.607550 3.703166 7.228559 7.205688 9.532727 10.158990 6.811367 8.352921 6.865846 8.346548 8.967115 10.184630 7.094963 8.598524 8.476361 1.807557 1.808194 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H21N3O3S</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="-5.299419"
                                 y3="-0.011719"
                                 z3="-0.402082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.500397"
                                 y3="-2.451961"
                                 z3="1.440438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.719647"
                                 y3="0.064678"
                                 z3="-1.198594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.152222"
                                 y3="-0.900293"
                                 z3="0.960212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.347218"
                                 y3="-0.849835"
                                 z3="0.488439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.978023"
                                 y3="1.352336"
                                 z3="-0.237277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.861948"
                                 y3="-0.78308"
                                 z3="-1.722409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.517182"
                                 y3="-0.095181"
                                 z3="0.229052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.733994"
                                 y3="-0.798587"
                                 z3="-0.051438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.541144"
                                 y3="1.334647"
                                 z3="0.310411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.079738"
                                 y3="-0.730302"
                                 z3="-0.094801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.950515"
                                 y3="-0.018162"
                                 z3="-0.253593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.806666"
                                 y3="2.01111"
                                 z3="0.03133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.556556"
                                 y3="-0.710262"
                                 z3="-1.198651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.943146"
                                 y3="-1.610455"
                                 z3="0.405412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.8078"
                                 y3="-2.230909"
                                 z3="-0.166413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.41452"
                                 y3="2.132027"
                                 z3="0.717959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.246112"
                                 y3="0.142294"
                                 z3="-1.167126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.230174"
                                 y3="-1.613445"
                                 z3="-0.137965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.551672"
                                 y3="0.179328"
                                 z3="-1.686275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.187762"
                                 y3="-0.709082"
                                 z3="-0.503731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.852386"
                                 y3="3.450021"
                                 z3="0.077248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.803912"
                                 y3="1.831573"
                                 z3="0.098751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.023578"
                                 y3="-2.864991"
                                 z3="-0.414377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.50576"
                                 y3="3.519986"
                                 z3="0.778058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.228058"
                                 y3="-2.098226"
                                 z3="-0.572444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.730206"
                                 y3="4.189473"
                                 z3="0.43407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.612163"
                                 y3="2.242726"
                                 z3="1.325395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.479169"
                                 y3="-3.379537"
                                 z3="2.024059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.441979"
                                 y3="-1.675119"
                                 z3="1.089896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.894428"
                                 y3="-2.830728"
                                 z3="-0.086562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.480731"
                                 y3="1.636533"
                                 z3="0.997318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.526279"
                                 y3="0.793531"
                                 z3="-1.584427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.014218"
                                 y3="-2.283377"
                                 z3="0.221278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.00427"
                                 y3="-0.166665"
                                 z3="-2.549528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.790687"
                                 y3="0.874076"
                                 z3="-2.500812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.081781"
                                 y3="-0.092944"
                                 z3="-0.639065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.810513"
                                 y3="3.922028"
                                 z3="-0.160326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.717851"
                                 y3="1.770414"
                                 z3="0.276645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.034422"
                                 y3="2.402337"
                                 z3="-0.814992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.062726"
                                 y3="-3.955993"
                                 z3="-0.504634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.640892"
                                 y3="4.109906"
                                 z3="1.100769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.17531"
                                 y3="-2.614226"
                                 z3="-0.763096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.779162"
                                 y3="5.283069"
                                 z3="0.474557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.426348"
                                 y3="1.555228"
                                 z3="2.167992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.69408"
                                 y3="2.252638"
                                 z3="1.109561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.312007"
                                 y3="3.261829"
                                 z3="1.635723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.831041"
                                 y3="-4.106363"
                                 z3="1.268253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.34146"
                                 y3="-2.826711"
                                 z3="2.439874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.94005"
                                 y3="-3.901565"
                                 z3="2.827566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 21 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.3186999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16N3O.C2H5O2S/c1-24-19-12-13(21)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20;1-2-5(3)4/h2-12,21,23H,1H3;2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,25,26,27,16,17,21,22,20,18,19,14,9,10,12,13,11,15,8,7,6,5,2;28,23,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17);(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2;3.1,4.1,5.3/rA:50S3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s8;s8;s5;s6s9;s6s10;s7;s2s11;s9;s10;s11;s14s15;s14s18;s12;s13;s1;s16;s17;s21s24;s22s25;s23;s2;s5;s16;s17;s18;s19;s7;s20;s21;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2770850 0.0755825 0.0644597</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= 24310 NPrTT= 123927 LenC2= 19347 LenP2D= 58203.</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= 340 RedAO= T EigKep= 3.79D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 319 319 319 319 320 MxSgAt= 50 MxSgA2= 50.</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">-1636.33983246585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1635.99219418344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.347638282412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.41647684672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.424282663279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1632.71597122774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.700505618985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.57365621288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.857684985148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1636.88111879217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.307462579291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.02642707940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145308287221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.07365594310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047228863705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.08775801378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014102070682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09124460085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003486587069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09154579347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000301192614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09162993594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084142478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09165583481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025898869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09171113061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055295793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09170241701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008713598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09171235071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009933698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09171230423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09171263576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09171272511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09171273530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09171273552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09171273554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1637.09171273558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1637.09171274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.629953391797e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.334990977350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.316013798190e+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">Keep J ints in memory in canonical form, NReq=1700485945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370770 IEndB=      370770 NGot=  2818572288 MDV=  1137912084</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1137912084 LenY=  1137796043</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57970 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 2818571444 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="9">Keep J ints in memory in canonical form, NReq=1700130134.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 5.16D+03 6.54D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 1.59D+03 7.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 7.49D+00 2.87D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 4.23D-03 5.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 6.20D-07 8.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 1.05D-10 9.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 2.21D-14 1.65D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 740 with 153 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 403.80 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">652.687 -45.882 368.602 -11.389 3.746 190.104</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1602.872 -116.956 820.305 -15.711 -18.873 413.985</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">PT6481.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 17:18:33 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-88.26487 -18.81678 -18.75999 -18.75918 -14.05112 -14.03193 -13.99915 -9.98374 -9.97657 -9.97505 -9.96422 -9.95667 -9.95641 -9.95211 -9.95190 -9.93616 -9.93612 -9.92604 -9.92496 -9.92349 -9.92242 -9.92175 -9.92092 -9.92069 -9.92029 -9.91923 -9.91432 -9.91400 -9.91196 -7.85733 -5.87780 -5.87506 -5.87389 -0.99133 -0.95407 -0.89775 -0.87046 -0.86878 -0.84490 -0.78933 -0.78374 -0.76823 -0.73481 -0.73083 -0.70394 -0.69830 -0.68972 -0.67988 -0.66441 -0.64727 -0.62658 -0.61063 -0.58418 -0.58238 -0.56470 -0.55539 -0.54605 -0.53907 -0.51604 -0.51210 -0.49727 -0.48846 -0.48198 -0.45240 -0.44189 -0.43994 -0.43767 -0.42964 -0.42897 -0.42803 -0.42019 -0.41473 -0.41303 -0.40630 -0.39977 -0.39677 -0.39316 -0.38588 -0.38305 -0.38178 -0.37304 -0.37145 -0.36710 -0.35398 -0.34978 -0.33950 -0.33664 -0.33508 -0.32556 -0.32523 -0.31990 -0.31545 -0.30874 -0.30498 -0.29604 -0.28119 -0.25226 -0.24543 -0.23908 -0.23711 -0.23692 -0.23379 -0.23165 -0.21984 -0.21174 -0.20111 -0.17879</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.12521 -0.11019 -0.06047 -0.04960 -0.04312 -0.04106 -0.02566 -0.01417 -0.01205 0.00317 0.01644 0.02459 0.05148 0.07348 0.08071 0.08325 0.08405 0.08935 0.09505 0.09735 0.10088 0.10182 0.11562 0.12358 0.12622 0.12975 0.13116 0.13500 0.13913 0.14577 0.14691 0.14957 0.15317 0.15630 0.15850 0.16320 0.16461 0.16986 0.17332 0.18154 0.18859 0.19391 0.20166 0.20933 0.21415 0.21976 0.22107 0.22449 0.22526 0.23207 0.23902 0.24628 0.24778 0.25153 0.25553 0.25891 0.26404 0.26779 0.26972 0.27322 0.27392 0.27759 0.28434 0.28553 0.29374 0.29886 0.30518 0.31153 0.31495 0.32025 0.32755 0.33132 0.33555 0.34141 0.34425 0.35013 0.35350 0.35937 0.36238 0.36553 0.36828 0.37171 0.37348 0.37636 0.37767 0.38360 0.38424 0.38800 0.39345 0.40056 0.40265 0.40711 0.41002 0.41609 0.41958 0.42460 0.43054 0.44048 0.44633 0.44648 0.45117 0.45526 0.46923 0.47581 0.48470 0.49555 0.50291 0.50975 0.51323 0.52936 0.53825 0.54790 0.55249 0.56084 0.56766 0.58381 0.58544 0.59031 0.59414 0.60250 0.60904 0.61523 0.61832 0.62425 0.63528 0.64011 0.64537 0.65628 0.66471 0.67430 0.67954 0.69166 0.70094 0.70515 0.71630 0.73102 0.73420 0.74872 0.75518 0.77134 0.77947 0.79148 0.79541 0.80818 0.81523 0.81808 0.82441 0.83983 0.86318 0.88467 0.89530 0.90945 0.91912 0.92155 0.93053 0.93315 0.94277 0.95188 0.95638 0.96188 0.96959 0.98233 0.99500 1.00100 1.00810 1.01544 1.03368 1.03963 1.04860 1.05769 1.06776 1.07267 1.10222 1.10736 1.11651 1.12475 1.12836 1.13969 1.15361 1.16040 1.17881 1.19607 1.20082 1.22836 1.23592 1.25045 1.25899 1.29707 1.30783 1.34528 1.36479 1.37914 1.44127 1.46005 1.46803 1.49296 1.51516 1.53748 1.58002 1.78427 5.09459 5.10928 5.18018 7.30309 22.24926 22.31173 22.43855 22.48249 22.49609 22.50501 22.54258 22.55727 22.55991 22.58192 22.59317 22.60896 22.62491 22.65696 22.67084 22.67864 22.68624 22.70140 22.74730 22.76341 22.76888 22.78907 31.50075 31.54135 31.57467 41.41351 41.44146 41.54096 191.52374</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S O O O N N N C C C C C C C C C C C C C C C C C C C C 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="50">0.954910 -0.318845 -0.547330 -0.559366 -0.482421 -0.034301 -0.470029 0.226947 0.240258 0.224154 0.270528 -0.091314 -0.105341 0.269565 0.162905 -0.384632 -0.338046 -0.279963 -0.406794 -0.392819 -0.307477 -0.308460 -0.539554 -0.257353 -0.265259 -0.232683 -0.237436 -0.620690 -0.530659 0.347130 0.234026 0.266672 0.273395 0.299965 0.263156 0.231020 0.267353 0.267341 0.262532 0.260217 0.230977 0.229704 0.234641 0.234048 0.259601 0.250453 0.226084 0.232443 0.248673 0.242077</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O O N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.954910 -0.318845 -0.547330 -0.559366 -0.135291 -0.034301 -0.206872 0.226947 0.240258 0.224154 0.270528 -0.091314 -0.105341 0.269565 0.162905 -0.150606 -0.071374 -0.006568 -0.106829 -0.161799 -0.040125 -0.041119 -0.016805 -0.026376 -0.035555 0.001958 -0.003389 0.115447 0.192534</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.47165263e+00 5.42301605e-01 5.38472110e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.52687465e+02 -4.58824970e+01 3.68601618e+02 -1.13890614e+01 3.74571719e+00 1.90104492e+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">-4.4131 -1.4679 -0.0016 -0.0015 -0.0008 7.8127 16.1155 17.6527 20.9704</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">16.0659 17.3232 20.9509 33.5995 40.5265 47.3411 53.6781 81.1130 91.5603 111.6004 114.7608 118.5175 138.6536 147.3166 166.2663 178.2124 184.1139 202.6359 226.9704 236.2543 244.6586 262.2714 272.5053 277.1500 297.9404 323.1397 325.0862 379.9767 395.0703 397.4510 402.4383 435.3419 447.2514 454.2154 463.9183 476.4362 496.6067 504.8170 528.4450 539.4241 550.6364 579.5063 594.7050 595.9324 617.8180 633.2335 644.9113 658.8333 704.7121 712.4690 719.6428 747.1672 767.6109 773.4586 778.1149 789.0252 801.8720 804.6939 810.2546 848.6045 856.6576 867.6708 868.3039 873.8007 880.8607 917.7541 927.4910 930.3213 935.2513 966.0353 968.5989 970.3584 995.4173 996.4425 1001.4965 1018.8340 1021.9514 1035.0577 1060.5416 1075.2901 1109.5326 1118.4234 1123.0687 1152.5255 1155.3694 1161.3922 1174.5960 1178.6185 1182.9205 1218.7102 1227.8335 1235.1181 1238.9543 1250.7546 1281.6874 1284.4349 1291.8327 1317.3051 1351.8911 1369.4272 1386.6825 1392.4013 1397.0064 1416.4064 1427.1192 1435.6971 1441.2379 1453.0681 1454.9723 1457.1473 1467.6937 1467.8821 1477.4200 1481.4128 1484.2299 1513.3997 1524.6689 1548.1950 1550.0371 1574.2303 1604.6402 1611.3337 1631.0626 2977.7321 2988.1512 3043.3600 3072.8976 3081.7297 3104.2749 3128.3078 3128.5421 3132.8371 3135.4791 3137.8231 3140.8501 3147.8992 3157.2364 3165.5327 3171.0915 3171.9896 3173.8380 3190.6725 3334.7227 3482.4280</array>
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                        y3="1.022761"
                        z3="3.333921"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.703487"
                        y3="1.919403"
                        z3="4.217304"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.3186999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16N3O.C2H5O2S/c1-24-19-12-13(21)10-11-18(19)23-20-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)20;1-2-5(3)4/h2-12,21,23H,1H3;2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,24,25,26,27,16,17,21,22,20,18,19,14,9,10,12,13,11,15,8,7,6,5,2;28,23,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17);(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2;3.1,4.1,5.3/rA:50S3OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s8;s8;s5;s6s9;s6s10;s7;s2s11;s9;s10;s11;s14s15;s14s18;s12;s13;s1;s16;s17;s21s24;s22s25;s23;s2;s5;s16;s17;s18;s19;s7;s20;s21;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
