<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092647</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-6.2570"
                        y3="-0.5554"
                        z3="0.0162"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.2491"
                        y3="2.5817"
                        z3="-0.2175"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.3848"
                        y3="-2.0178"
                        z3="0.3021"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.8834"
                        y3="-1.2120"
                        z3="0.3488"/>
                  <atom elementType="N" id="a5" x3="2.4598" y3="1.0363" z3="0.0873"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.0445"
                        y3="1.0851"
                        z3="-0.1019"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.6004"
                        y3="-1.2779"
                        z3="0.1603"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8717"
                        y3="-0.2390"
                        z3="0.2142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.1141"
                        y3="-0.5393"
                        z3="0.2648"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8524"
                        y3="0.8498"
                        z3="0.1030"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8055"
                        y3="-2.6489"
                        z3="0.4557"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8667"
                        y3="2.3341"
                        z3="-0.1271"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.5508"
                        y3="-0.4893"
                        z3="0.2004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.4080"
                        y3="-1.0209"
                        z3="0.3102"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.8840"
                        y3="1.7609"
                        z3="-0.0140"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9623"
                        y3="-3.2837"
                        z3="-0.9127"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.6562"
                        y3="2.5736"
                        z3="-1.6098"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4434"
                        y3="0.5421"
                        z3="0.0602"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.7578"
                        y3="0.2936"
                        z3="0.0464"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.4521"
                        y3="-0.0993"
                        z3="0.1936"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.1933"
                        y3="1.2744"
                        z3="0.0336"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.6817"
                        y3="1.4352"
                        z3="-0.1035"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.2040"
                        y3="-1.1071"
                        z3="0.1818"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.5797"
                        y3="-0.2392"
                        z3="0.0254"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.0143"
                        y3="2.1843"
                        z3="-0.2447"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.1045"
                        y3="-2.6556"
                        z3="0.2888"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.3954"
                        y3="2.7251"
                        z3="1.1200"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.2437"
                        y3="-3.2907"
                        z3="-1.0814"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.5758"
                        y3="-3.0331"
                        z3="1.1353"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8539"
                        y3="-2.9646"
                        z3="0.8966"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.0419"
                        y3="2.5834"
                        z3="0.5434"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.5785"
                        y3="3.1069"
                        z3="0.1957"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.4003"
                        y3="-1.5389"
                        z3="0.3111"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.6286"
                        y3="-2.0752"
                        z3="0.4310"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.7144"
                        y3="2.8229"
                        z3="-0.1451"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.2058"
                        y3="1.5569"
                        z3="-0.1338"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.1814"
                        y3="-2.9386"
                        z3="-1.5989"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.9308"
                        y3="-3.0473"
                        z3="-1.3645"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.8858"
                        y3="-4.3728"
                        z3="-0.8347"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.6068"
                        y3="2.5497"
                        z3="-2.1541"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.0021"
                        y3="1.8257"
                        z3="-2.0677"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.2075"
                        y3="3.5591"
                        z3="-1.7710"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.4814"
                        y3="-0.4475"
                        z3="0.2255"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.0267"
                        y3="1.9666"
                        z3="-0.0566"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.5433"
                        y3="2.9951"
                        z3="-0.8141"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.8951"
                        y3="1.9041"
                        z3="-0.8269"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.3779"
                        y3="-3.2420"
                        z3="0.8646"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.0345"
                        y3="-2.7193"
                        z3="0.8581"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.8622"
                        y3="1.9666"
                        z3="1.7548"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.5155"
                        y3="3.1008"
                        z3="1.6537"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.1007"
                        y3="3.5554"
                        z3="1.0127"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.9465"
                        y3="-2.7512"
                        z3="-1.7224"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.2803"
                        y3="-3.3166"
                        z3="-1.6024"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.5988"
                        y3="-4.3217"
                        z3="-0.9845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C 21 H 26 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.3152999999997</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/C21H26N4O2S/c1-5-22-16-11-9-10-12-17(16)23(6-2)18(22)14-13-15-19(26)24(7-3)21(28)25(8-4)20(15)27/h9-14H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,27,28,11,12,25,26,20,21,14,15,18,13,19,9,10,8,22,23,24,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:54S1O1O1NNNNC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4;s5s9;s4;s5;s8;s9;s10;s11;s12;s13;s18;s14;s15s20;s2s6s19;s3s7s19;s1s6s7;s6;s7;s25;s26;s11;s11;s12;s12;s13;s14;s15;s18;s16;s16;s16;s17;s17;s17;s20;s21;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/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-23523.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=000092647.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000092647</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">24 22 23 8 9 11 8 10 12 22 24 25 23 24 26 13 10 14 15 16 29 30 17 31 32 18 33 20 34 21 35 37 38 39 40 41 42 19 36 22 23 21 43 44 27 45 46 28 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7069 1.2307 1.2308 1.4101 1.4051 1.443 1.4101 1.4051 1.4429 1.4071 1.434 1.4728 1.407 1.4339 1.4726 1.3445 1.4228 1.3814 1.3813 1.5166 1.0967 1.0953 1.5166 1.0918 1.0991 1.4394 1.0661 1.3975 1.0839 1.3976 1.0834 1.0953 1.0945 1.0946 1.0957 1.094 1.0948 1.3378 1.0601 1.4762 1.4763 1.407 1.0871 1.0871 1.5166 1.097 1.0924 1.5166 1.097 1.0923 1.0937 1.0955 1.0947 1.0936 1.0956 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">8 8 9 8 8 10 22 22 24 23 23 24 4 4 5 4 4 10 5 5 9 4 4 4 16 16 29 5 5 5 17 17 31 8 8 18 9 9 20 10 10 21 11 11 11 37 37 38 12 12 12 40 40 41 13 13 19 18 18 22 14 14 21 15 15 20 2 2 6 3 3 7 1 1 6 6 6 6 27 27 45 7 7 7 28 28 47 25 25 25 49 49 50 26 26 26 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">9 11 11 10 12 12 24 25 25 24 26 26 5 13 13 10 14 14 9 15 15 16 29 30 29 30 30 17 31 32 31 32 32 18 33 33 20 34 34 21 35 35 37 38 39 38 39 39 40 41 42 41 42 42 19 36 36 22 23 23 21 43 43 20 44 44 6 19 19 7 19 19 6 7 7 27 45 46 45 46 46 28 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">106.9996 130.9542 121.902 106.9958 130.9493 121.8987 126.2536 116.869 116.8774 126.251 116.8703 116.8787 109.4766 125.2682 125.2539 108.2478 130.6592 121.0923 108.2496 130.6687 121.0811 110.144 110.9054 111.3309 109.8683 109.4142 105.0589 110.1424 115.1282 108.8177 117.3539 105.4249 98.53 123.1062 108.7183 128.1751 117.8492 122.2373 119.9135 117.8506 122.6765 119.4719 111.0799 111.9331 110.179 107.7097 107.9571 107.8281 111.2113 112.5954 110.0596 107.211 107.5826 107.9818 123.1303 123.2931 113.3367 118.1846 118.182 123.6334 121.0584 119.5857 119.3558 121.0683 119.5852 119.3463 124.9147 120.6522 114.4331 124.9066 120.6524 114.441 122.5034 122.5093 114.9872 110.142 108.6159 113.0277 108.1431 111.6191 105.0189 110.1417 108.6123 113.0474 108.1292 111.6118 105.023 112.4718 111.028 110.1305 107.33 107.9338 107.7649 112.4552 111.0283 110.1317 107.3409 107.9412 107.7624</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">9 9 11 11 8 8 11 11 8 8 8 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 24 24 25 25 22 22 25 25 22 22 22 24 24 24 24 24 26 26 23 23 26 26 23 23 23 24 24 24 4 4 5 5 4 4 14 14 4 4 10 10 5 5 9 9 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 8 8 33 33 9 9 34 34 10 10 35 35 13 13 36 36 18 18 23 23 18 18 22 22 14 14 43 43 6 6 6 45 45 45 46 46 46 7 7 7 47 47 47 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 22 22 22 22 24 24 24 24 25 25 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 26 26 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">5 13 5 13 10 14 10 14 16 29 30 16 29 30 4 13 4 13 9 15 9 15 17 31 32 17 31 32 2 19 2 19 1 7 1 7 27 45 46 27 45 46 3 19 3 19 1 6 1 6 28 47 48 28 47 48 18 33 18 33 5 15 5 15 20 34 20 34 21 35 21 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 19 36 19 36 21 43 21 43 20 44 20 44 22 23 22 23 2 6 2 6 3 7 3 7 15 44 15 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-1.7319 177.8781 -177.3242 2.2858 1.0429 -178.648 177.1226 -2.5683 94.1367 -144.0181 -27.4195 -80.8969 40.9483 157.5469 1.7418 -177.8683 177.1555 -2.4545 -1.0685 178.6307 -176.9894 2.7099 -85.7324 49.7158 159.1618 89.1001 -135.4518 -26.0058 179.8316 -0.1613 -0.1673 179.8399 179.9576 -0.073 -0.0436 179.9259 -90.0035 28.2606 144.3832 89.9976 -151.7384 -35.6157 179.8234 -0.1289 -0.1704 179.8773 -179.7966 0.234 0.1972 -179.7722 -90.0068 28.238 144.375 89.9988 -151.7564 -35.6194 179.9961 0.1995 -0.4542 179.7492 0.0161 -179.7175 179.7423 0.0087 179.7295 -0.2306 0.0724 -179.8878 -179.7558 -0.111 -0.0893 179.5555 -59.4304 61.0115 -179.0136 178.1111 -61.4469 58.5279 63.2595 -176.2985 -56.3237 -60.7982 59.5529 -179.9205 164.8548 -74.7941 45.7326 56.4349 176.786 -62.6874 179.9996 6.0053 -0.2454 -174.2397 -0.0721 -179.992 179.8891 -0.0309 0.0896 179.945 -179.567 0.2884 -179.9945 0.0001 -5.4601 174.5346 0.2763 -179.7306 -179.718 0.2751 -0.0914 179.8631 179.9029 -0.1426 -0.0092 -179.8649 179.911 0.0552 -60.709 59.5799 178.8587 -179.2635 -58.9746 60.3043 65.7 -174.011 -54.7322 -60.7304 59.5615 178.8382 -179.272 -58.9802 60.2965 65.6987 -174.0094 -54.7327</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">301</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 25200 NPrTT= 126918 LenC2= 20347 LenP2D= 61185.</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= 5.76D-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 19 out of a maximum of 301</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="156">0.00062 0.00312 0.00324 0.00543 0.00547 0.00549 0.00705 0.00743 0.01016 0.01139 0.01157 0.01241 0.01350 0.01364 0.01418 0.01578 0.01672 0.01827 0.01874 0.01915 0.01993 0.02045 0.02075 0.02080 0.02122 0.02191 0.02227 0.02234 0.02252 0.02273 0.02800 0.03747 0.03798 0.04190 0.04342 0.04401 0.04518 0.04667 0.04859 0.05338 0.05458 0.05475 0.05525 0.05584 0.05628 0.05676 0.05681 0.05801 0.05842 0.05861 0.05869 0.09408 0.09438 0.09716 0.09797 0.12687 0.12743 0.12962 0.13246 0.14031 0.15732 0.15950 0.15980 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16004 0.16008 0.16018 0.16031 0.16066 0.16187 0.16503 0.19752 0.21818 0.21998 0.22072 0.22088 0.22242 0.22676 0.22725 0.24219 0.24539 0.24606 0.24916 0.24937 0.24986 0.24995 0.25039 0.25095 0.25315 0.27542 0.29493 0.30699 0.30767 0.30855 0.31102 0.32465 0.33095 0.33816 0.34018 0.34028 0.34099 0.34160 0.34175 0.34179 0.34204 0.34213 0.34267 0.34274 0.34286 0.34308 0.34336 0.34358 0.34395 0.34422 0.34477 0.34532 0.34610 0.34891 0.35138 0.35151 0.35414 0.35496 0.35567 0.35725 0.35871 0.36480 0.37671 0.38563 0.39009 0.39159 0.39327 0.39963 0.40850 0.41784 0.42692 0.42912 0.43016 0.43491 0.43889 0.45152 0.45986 0.47817 0.48423 0.50693 0.51763 0.52828 0.63860 0.77334 0.87490 0.90868</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.91012930D-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">0.00165108 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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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">0.000063 0.000011 0.006169 0.001651</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">-9.282735e-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="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">24 22 23 8 9 11 8 10 12 22 24 25 23 24 26 13 10 14 15 16 29 30 17 31 32 18 33 20 34 21 35 37 38 39 40 41 42 19 36 22 23 21 43 44 27 45 46 28 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7281 1.2763 1.2801 1.4056 1.407 1.4769 1.4031 1.4112 1.4779 1.4334 1.4024 1.4935 1.4379 1.4024 1.4935 1.4137 1.4249 1.4075 1.4069 1.5424 1.1041 1.1034 1.5421 1.1023 1.1051 1.4052 1.0941 1.4154 1.094 1.4157 1.0939 1.103 1.1041 1.1044 1.1043 1.1029 1.1041 1.4161 1.0956 1.4636 1.4537 1.4194 1.0947 1.0947 1.54 1.1014 1.1014 1.5401 1.1013 1.1016 1.1035 1.1037 1.1054 1.1034 1.1037 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">8 8 9 8 8 10 22 22 24 23 23 24 4 4 5 4 4 10 5 5 9 4 4 4 16 16 29 5 5 5 17 17 31 8 8 18 9 9 20 10 10 21 11 11 11 37 37 38 12 12 12 40 40 41 13 13 19 18 18 22 14 14 21 15 15 20 2 2 6 3 3 7 1 1 6 6 6 6 27 27 45 7 7 7 28 28 47 25 25 25 49 49 50 26 26 26 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">9 11 11 10 12 12 24 25 25 24 26 26 5 13 13 10 14 14 9 15 15 16 29 30 29 30 30 17 31 32 31 32 32 18 33 33 20 34 34 21 35 35 37 38 39 38 39 39 40 41 42 41 42 42 19 36 36 22 23 23 21 43 43 20 44 44 6 19 19 7 19 19 6 7 7 27 45 46 45 46 46 28 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">109.9861 125.0638 124.8402 109.6244 127.2417 123.0853 124.469 115.7498 119.7607 124.6577 115.7178 119.6021 106.3633 122.403 131.2286 106.8106 131.7979 121.3913 107.1731 131.4032 121.4225 112.9098 107.0599 108.6221 110.7059 110.4804 106.8164 113.3809 108.4312 106.8406 111.1515 110.14 106.583 127.9968 116.6664 115.3136 117.2598 121.9278 120.8121 117.2666 121.9287 120.8033 110.9187 111.1982 109.709 108.6139 107.9265 108.3789 111.0707 111.6273 109.639 108.2892 108.4543 107.6443 126.8988 121.1859 111.8991 115.9789 123.2582 120.7625 121.3406 119.2564 119.4025 121.3186 119.256 119.4245 119.4668 123.7955 116.7372 118.7478 124.6862 116.5656 121.6136 121.6405 116.7458 111.9846 106.1348 107.3064 110.2959 110.6418 110.3488 112.0498 106.206 107.2326 110.2839 110.6158 110.326 110.6302 110.7186 109.5728 109.4808 108.186 108.1816 110.6068 110.7333 109.5881 109.453 108.1789 108.2106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">9 9 11 11 8 8 11 11 8 8 8 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 24 24 25 25 22 22 25 25 22 22 22 24 24 24 24 24 26 26 23 23 26 26 23 23 23 24 24 24 4 4 5 5 4 4 14 14 4 4 10 10 5 5 9 9 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 8 8 33 33 9 9 34 34 10 10 35 35 13 13 36 36 18 18 23 23 18 18 22 22 14 14 43 43 6 6 6 45 45 45 46 46 46 7 7 7 47 47 47 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 22 22 22 22 24 24 24 24 25 25 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 26 26 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">5 13 5 13 10 14 10 14 16 29 30 16 29 30 4 13 4 13 9 15 9 15 17 31 32 17 31 32 2 19 2 19 1 7 1 7 27 45 46 27 45 46 3 19 3 19 1 6 1 6 28 47 48 28 47 48 18 33 18 33 5 15 5 15 20 34 20 34 21 35 21 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 19 36 19 36 21 43 21 43 20 44 20 44 22 23 22 23 2 6 2 6 3 7 3 7 15 44 15 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-2.0026 178.7305 -178.3378 2.3953 1.1902 -178.9791 177.5354 -2.6338 81.533 -156.3799 -41.3718 -94.2699 27.8172 142.8253 2.057 -178.766 -175.4464 3.7306 -1.3535 179.0642 176.2744 -3.3078 -91.4049 32.5441 147.0754 91.402 -144.6491 -30.1177 -178.3359 1.9122 0.0055 -179.7464 178.807 -1.2834 0.5279 -179.5626 -91.1041 29.3069 147.2958 87.3209 -152.2681 -34.2793 -177.5757 2.6326 0.6901 -179.1017 178.7868 -1.1228 0.5838 -179.3258 -91.349 29.1303 147.0923 87.0104 -152.5103 -34.5483 -171.6128 6.5378 9.3225 -172.5269 0.099 179.7318 -179.7532 -0.1204 -179.5492 0.6603 0.2609 -179.5295 179.3951 -1.0302 -0.1372 179.4375 -62.2806 58.7006 178.5791 177.704 -61.3148 58.5637 59.5835 -179.4353 -59.5568 -59.8366 61.129 -179.6825 177.7106 -61.3239 57.8647 59.8161 -179.2183 -60.0298 -179.3593 2.2254 2.4689 -175.9464 -0.1499 -179.8867 179.643 -0.0938 0.2479 179.8937 -179.3318 0.314 -179.3044 0.4864 -0.7655 179.0253 -0.1745 179.5656 -179.971 -0.2309 -1.4147 178.3633 178.3666 -1.8555 -0.1069 -179.7521 179.6296 -0.0156 -61.2714 60.2877 179.5328 -179.23 -57.6709 61.5742 58.3917 179.9509 -60.804 -61.1504 60.3677 179.6674 -179.2316 -57.7134 61.5863 58.4449 179.963</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.2570"
                                 y3="-0.5554"
                                 z3="0.0162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.2491"
                                 y3="2.5817"
                                 z3="-0.2175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.3848"
                                 y3="-2.0178"
                                 z3="0.3021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.8834"
                                 y3="-1.2120"
                                 z3="0.3488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="2.4598" y3="1.0363" z3="0.0873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.0445"
                                 y3="1.0851"
                                 z3="-0.1019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.6004"
                                 y3="-1.2779"
                                 z3="0.1603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.8717"
                                 y3="-0.2390"
                                 z3="0.2142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.1141"
                                 y3="-0.5393"
                                 z3="0.2648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.8524"
                                 y3="0.8498"
                                 z3="0.1030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8055"
                                 y3="-2.6489"
                                 z3="0.4557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8667"
                                 y3="2.3341"
                                 z3="-0.1271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.5508"
                                 y3="-0.4893"
                                 z3="0.2004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.4080"
                                 y3="-1.0209"
                                 z3="0.3102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.8840"
                                 y3="1.7609"
                                 z3="-0.0140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9623"
                                 y3="-3.2837"
                                 z3="-0.9127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.6562"
                                 y3="2.5736"
                                 z3="-1.6098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.4434"
                                 y3="0.5421"
                                 z3="0.0602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.7578"
                                 y3="0.2936"
                                 z3="0.0464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.4521"
                                 y3="-0.0993"
                                 z3="0.1936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.1933"
                                 y3="1.2744"
                                 z3="0.0336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.6817"
                                 y3="1.4352"
                                 z3="-0.1035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.2040"
                                 y3="-1.1071"
                                 z3="0.1818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.5797"
                                 y3="-0.2392"
                                 z3="0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.0143"
                                 y3="2.1843"
                                 z3="-0.2447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.1045"
                                 y3="-2.6556"
                                 z3="0.2888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.3954"
                                 y3="2.7251"
                                 z3="1.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.2437"
                                 y3="-3.2907"
                                 z3="-1.0814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.5758"
                                 y3="-3.0331"
                                 z3="1.1353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.8539"
                                 y3="-2.9646"
                                 z3="0.8966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.0419"
                                 y3="2.5834"
                                 z3="0.5434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.5785"
                                 y3="3.1069"
                                 z3="0.1957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.4003"
                                 y3="-1.5389"
                                 z3="0.3111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.6286"
                                 y3="-2.0752"
                                 z3="0.4310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.7144"
                                 y3="2.8229"
                                 z3="-0.1451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.2058"
                                 y3="1.5569"
                                 z3="-0.1338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.1814"
                                 y3="-2.9386"
                                 z3="-1.5989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.9308"
                                 y3="-3.0473"
                                 z3="-1.3645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.8858"
                                 y3="-4.3728"
                                 z3="-0.8347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.6068"
                                 y3="2.5497"
                                 z3="-2.1541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.0021"
                                 y3="1.8257"
                                 z3="-2.0677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.2075"
                                 y3="3.5591"
                                 z3="-1.7710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.4814"
                                 y3="-0.4475"
                                 z3="0.2255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.0267"
                                 y3="1.9666"
                                 z3="-0.0566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.5433"
                                 y3="2.9951"
                                 z3="-0.8141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.8951"
                                 y3="1.9041"
                                 z3="-0.8269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.3779"
                                 y3="-3.2420"
                                 z3="0.8646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.0345"
                                 y3="-2.7193"
                                 z3="0.8581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.8622"
                                 y3="1.9666"
                                 z3="1.7548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.5155"
                                 y3="3.1008"
                                 z3="1.6537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.1007"
                                 y3="3.5554"
                                 z3="1.0127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.9465"
                                 y3="-2.7512"
                                 z3="-1.7224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.2803"
                                 y3="-3.3166"
                                 z3="-1.6024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.5988"
                                 y3="-4.3217"
                                 z3="-0.9845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 26 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.3152999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26N4O2S/c1-5-22-16-11-9-10-12-17(16)23(6-2)18(22)14-13-15-19(26)24(7-3)21(28)25(8-4)20(15)27/h9-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,27,28,11,12,25,26,20,21,14,15,18,13,19,9,10,8,22,23,24,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:54S1O1O1NNNNC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4;s5s9;s4;s5;s8;s9;s10;s11;s12;s13;s18;s14;s15s20;s2s6s19;s3s7s19;s1s6s7;s6;s7;s25;s26;s11;s11;s12;s12;s13;s14;s15;s18;s16;s16;s16;s17;s17;s17;s20;s21;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3521412 0.0800737 0.0673189</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-14.05087 -14.05003 -10.01299 -9.99818 -9.99785 -9.99568 -9.96123 -9.96086 -9.96043 -9.95546 -9.92091 -9.92000 -9.91767 -9.91699 -9.91552 -9.91518 -9.90470 -9.90206 -9.89816 -9.89327 -9.88481 -9.87109 -9.86962 -7.63657 -5.66035 -5.65313 -5.64686 -0.97465 -0.97130 -0.96604 -0.90133 -0.88300 -0.84841 -0.80255 -0.75444 -0.75106 -0.72245 -0.71359 -0.70146 -0.69357 -0.68840 -0.67466 -0.65208 -0.62744 -0.59925 -0.59221 -0.58355 -0.58098 -0.57674 -0.55676 -0.54225 -0.53829 -0.52479 -0.50555 -0.49732 -0.49063 -0.46617 -0.45303 -0.44349 -0.43646 -0.43058 -0.42764 -0.42611 -0.40963 -0.40752 -0.40107 -0.40059 -0.39538 -0.38773 -0.38354 -0.37942 -0.37044 -0.36677 -0.36501 -0.35720 -0.35226 -0.35041 -0.34485 -0.33970 -0.33668 -0.33378 -0.33068 -0.33011 -0.32744 -0.32414 -0.32170 -0.31776 -0.31130 -0.30546 -0.29051 -0.28828 -0.28685 -0.26959 -0.23320 -0.22451 -0.22287 -0.21770 -0.20324 -0.20096 -0.17364 -0.16552</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="234">-0.09193 -0.04767 -0.03536 -0.03186 -0.01739 0.03334 0.05816 0.06660 0.06951 0.07619 0.08192 0.08539 0.08927 0.09908 0.09976 0.10272 0.10584 0.11078 0.11280 0.11383 0.11549 0.11615 0.11814 0.12687 0.12945 0.13683 0.13747 0.14567 0.15051 0.15482 0.15769 0.16463 0.16834 0.17223 0.17577 0.17701 0.17933 0.18250 0.18460 0.18589 0.19535 0.19737 0.20486 0.20684 0.21256 0.21562 0.21624 0.21692 0.22122 0.22343 0.22898 0.23654 0.23830 0.24098 0.24349 0.24844 0.25307 0.25611 0.25916 0.26445 0.26690 0.26948 0.27812 0.28175 0.28344 0.28709 0.29026 0.29746 0.30368 0.30759 0.31016 0.32393 0.32561 0.32864 0.33389 0.33875 0.34186 0.34512 0.35570 0.35750 0.36128 0.36479 0.36956 0.37876 0.38203 0.39155 0.39531 0.39706 0.40233 0.40817 0.41000 0.41515 0.42344 0.42956 0.43184 0.43331 0.44299 0.44557 0.44760 0.45452 0.45512 0.46220 0.47499 0.47836 0.48435 0.49070 0.50595 0.51461 0.51782 0.52224 0.53412 0.53665 0.54729 0.55197 0.56115 0.57226 0.58820 0.59498 0.60553 0.61070 0.61250 0.61449 0.62329 0.63509 0.64213 0.65088 0.67365 0.68385 0.69684 0.70030 0.71091 0.71990 0.72633 0.73669 0.74758 0.75685 0.77327 0.79274 0.79677 0.83954 0.84173 0.86763 0.87819 0.88875 0.89519 0.90848 0.91456 0.91621 0.92158 0.93585 0.93904 0.94222 0.95728 0.96884 0.98910 1.00412 1.00840 1.01398 1.02638 1.03742 1.04236 1.06121 1.06551 1.07086 1.07545 1.08454 1.09121 1.09793 1.10048 1.10546 1.10647 1.11470 1.11617 1.12142 1.12395 1.12762 1.14297 1.14850 1.15654 1.17391 1.18092 1.18485 1.19669 1.21276 1.22546 1.23644 1.24368 1.27338 1.29211 1.33430 1.35215 1.40228 1.41426 1.44008 1.46573 1.47103 1.50056 1.51093 1.56786 1.62601 1.73306 1.80096 5.15932 5.20822 5.24937 7.46645 22.29863 22.38884 22.41772 22.48874 22.50322 22.53453 22.54623 22.55028 22.55697 22.57682 22.61723 22.62236 22.62561 22.63431 22.65402 22.66319 22.67417 22.67539 22.78424 22.80147 22.86812 31.49724 31.50264 31.52838 31.57454 41.57040 41.59975 191.71532</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc: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"
                            delimiter="|"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.71303"
                                 y3="1.115038"
                                 z3="0.138767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.124048"
                                 y3="0.915328"
                                 z3="-0.271046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.724753"
                                 y3="-1.375944"
                                 z3="0.271718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.036869"
                                 y3="-0.113943"
                                 z3="0.172023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.304375"
                                 y3="-0.520547"
                                 z3="0.178082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.105945"
                                 y3="0.889334"
                                 z3="0.122275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.769158"
                                 y3="-2.56369"
                                 z3="0.237703">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.115027"
                                 y3="2.466083"
                                 z3="0.173453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.656265"
                                 y3="-0.417988"
                                 z3="0.175422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.596136"
                                 y3="-1.079498"
                                 z3="0.182727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.19257"
                                 y3="1.781547"
                                 z3="0.072018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.510468"
                                 y3="-3.140404"
                                 z3="-1.169287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.824021"
                                 y3="3.042669"
                                 z3="-1.226925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.422804"
                                 y3="0.45738"
                                 z3="-0.033934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.800242"
                                 y3="0.129278"
                                 z3="-0.012928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.690523"
                                 y3="-0.183176"
                                 z3="0.135398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.49268"
                                 y3="1.221406"
                                 z3="0.082153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.725949"
                                 y3="1.231356"
                                 z3="-0.278841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.29644"
                                 y3="-1.211784"
                                 z3="0.249019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.649209"
                                 y3="-0.354491"
                                 z3="0.009265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.048386"
                                 y3="2.054664"
                                 z3="-0.55069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.213882"
                                 y3="-2.756719"
                                 z3="0.563078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.48562"
                                 y3="2.772408"
                                 z3="0.739748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.422814"
                                 y3="-3.579258"
                                 z3="-0.722045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.648269"
                                 y3="-3.044672"
                                 z3="0.701171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.909799"
                                 y3="-2.762847"
                                 z3="0.900587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.199066"
                                 y3="2.426167"
                                 z3="0.785364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.82648"
                                 y3="3.117346"
                                 z3="0.712767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.3847"
                                 y3="-1.466177"
                                 z3="0.332217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.758523"
                                 y3="-2.16079"
                                 z3="0.217748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.04972"
                                 y3="2.864865"
                                 z3="0.019897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.25825"
                                 y3="1.515402"
                                 z3="-0.266051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.608894"
                                 y3="-2.691643"
                                 z3="-1.619205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.367981"
                                 y3="-2.956391"
                                 z3="-1.840067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.349506"
                                 y3="-4.230842"
                                 z3="-1.101026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.749359"
                                 y3="3.120069"
                                 z3="-1.824536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.104602"
                                 y3="2.417922"
                                 z3="-1.782281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.385677"
                                 y3="4.051352"
                                 z3="-1.129185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.709745"
                                 y3="-0.58275"
                                 z3="0.135622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.361823"
                                 y3="1.88583"
                                 z3="0.042306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.492798"
                                 y3="2.746489"
                                 z3="-1.203141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.921821"
                                 y3="1.645112"
                                 z3="-1.082203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.446157"
                                 y3="-3.227367"
                                 z3="1.197009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.160201"
                                 y3="-2.657367"
                                 z3="1.118147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.03109"
                                 y3="2.080286"
                                 z3="1.403856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.611202"
                                 y3="3.182573"
                                 z3="1.273856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.159838"
                                 y3="3.611061"
                                 z3="0.486771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.181447"
                                 y3="-3.104848"
                                 z3="-1.367736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.475853"
                                 y3="-3.679459"
                                 z3="-1.280118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.778141"
                                 y3="-4.592656"
                                 z3="-0.459781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 26 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.3152999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26N4O2S/c1-5-22-16-11-9-10-12-17(16)23(6-2)18(22)14-13-15-19(26)24(7-3)21(28)25(8-4)20(15)27/h9-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,27,28,11,12,25,26,20,21,14,15,18,13,19,9,10,8,22,23,24,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:54S1O1O1NNNNC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4;s5s9;s4;s5;s8;s9;s10;s11;s12;s13;s18;s14;s15s20;s2s6s19;s3s7s19;s1s6s7;s6;s7;s25;s26;s11;s11;s12;s12;s13;s14;s15;s18;s16;s16;s16;s17;s17;s17;s20;s21;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3446863 0.0756860 0.0636208</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= 320 320 320 320 320 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 25200 NPrTT= 126918 LenC2= 20081 LenP2D= 60148.</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= 6.48D-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= 317 317 317 318 318 MxSgAt= 54 MxSgA2= 54.</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">-1581.08877158728</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1580.33137680141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.757394785871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.35157568697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.020198885561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.62437214554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272796458572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.68134498185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056972836313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72378215721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042437175359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72717678099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003394623783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72820890971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001032128717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72833463370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125723986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72834978763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015153929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72827301852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076769107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72828593703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012918509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72827915209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006784941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72828719722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008045135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72828748052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72828748580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72828748631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72828748630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.72828748639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</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">-1581.72828749</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">1.576494665813e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.257185450870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.321629998387e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      369538 IEndB=      369538 NGot=   939524096 MDV=   939287139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939287139 LenY=   939171098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.14514846e+00 -2.79361209e-01 -9.80535715e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003433489 -0.000535681 -0.000036728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005471453 0.059412553 -0.006466767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002945305 -0.063682145 0.006636987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010766372 0.035775375 0.004917257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025690609 -0.026879549 0.014450307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028301001 -0.016220405 -0.008544277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035129258 0.003913245 0.007864905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028360156 0.024927199 -0.002091693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010218141 0.005122579 -0.000505147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007705105 -0.006626844 0.001415839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011134582 -0.009784590 0.000024309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014384233 0.021672344 0.002197008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019803144 0.018748778 -0.001100228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007979911 -0.012401599 0.001639025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004320025 0.013673467 -0.001883412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000128252 -0.008740198 -0.009631755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012098819 0.005356333 -0.009666003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048841719 -0.038264437 -0.001348488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062091073 -0.020065435 0.002413394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011283955 0.005262854 -0.000294223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012355629 -0.001428513 0.000261318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008500117 -0.066201788 0.006479833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019680924 0.067104409 -0.005880862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032590798 0.005533600 0.000259392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002096187 0.016176315 -0.002974435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007647619 -0.013990563 0.003088008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003993075 0.004638583 0.009355430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001928234 -0.005859062 -0.009289029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005742954 0.003903263 0.004670404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006607473 0.002670997 0.002416713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010514073 -0.008605007 -0.001714858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011795578 -0.001536002 0.003089077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021049737 -0.007944037 0.001037679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000454796 -0.007190421 0.000775810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002818570 0.006937328 -0.000755269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007533468 0.016156952 -0.000284876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004458934 0.001382188 -0.002917195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005716221 0.001778026 -0.001945835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000496106 -0.007002069 -0.000441420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006029814 -0.000876591 -0.000522307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004932709 -0.003540113 -0.001962485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003664269 0.005444361 -0.002213491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004966255 -0.001868521 0.000128573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003936191 0.003466266 -0.000514787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008520310 0.001195003 -0.001816435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002976352 -0.011273059 0.000364353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008373755 0.002028969 0.001948321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006933488 0.009279451 -0.000434080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004298207 -0.005812445 0.001392840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005427045 0.002904256 0.001196666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004756878 0.005289317 -0.000150204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006151378 0.003881218 -0.001541347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006127058 -0.000617001 -0.001134560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002554263 -0.006689158 0.000038746</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067104409</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015615989</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">-1581.78917724875</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78919012757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012878820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78918969899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000428585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78919021424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000515253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78919023087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78919023558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78919023616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78919023610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78919023616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</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">-1581.78919024</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.574882746392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.154462175959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.271174368248e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      369538 IEndB=      369538 NGot=   939524096 MDV=   939287139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939287139 LenY=   939171098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-88.022164 -18.731050 -18.727070 -14.085687 -14.084320 -14.046307 -14.046286 -10.016846 -10.003444 -9.998642 -9.996082 -9.977334 -9.976701 -9.968489 -9.968246 -9.938246 -9.938196 -9.931550 -9.931175 -9.921969 -9.915153 -9.914327 -9.909599 -9.909310 -9.907707 -9.907445 -9.870695 -9.869550 -7.624231 -5.648218 -5.640550 -5.634703 -0.982256 -0.951416 -0.936943 -0.890268 -0.883125 -0.833642 -0.806351 -0.750753 -0.747656 -0.722465 -0.716721 -0.695146 -0.689722 -0.685632 -0.663023 -0.651230 -0.630786 -0.604129 -0.598621 -0.580822 -0.576734 -0.575073 -0.560323 -0.543310 -0.536127 -0.518404 -0.502440 -0.500006 -0.490647 -0.458001 -0.448769 -0.443442 -0.440218 -0.435548 -0.431290 -0.421283 -0.416763 -0.409287 -0.405610 -0.396421 -0.393265 -0.388214 -0.377540 -0.373261 -0.368874 -0.366405 -0.363455 -0.358534 -0.354213 -0.351376 -0.345171 -0.341142 -0.337823 -0.333621 -0.332806 -0.330915 -0.325515 -0.322863 -0.317816 -0.311852 -0.308578 -0.300286 -0.295836 -0.289103 -0.288068 -0.274269 -0.236786 -0.233947 -0.216016 -0.208473 -0.202719 -0.191150 -0.172317 -0.163428 -0.099902 -0.057505 -0.047965 -0.033513 -0.026803 0.018041 0.051980 0.059824 0.064980 0.070436 0.073790 0.076904 0.082730 0.087989 0.090703 0.092986 0.098746 0.101605 0.103539 0.110470 0.114091 0.116168 0.119569 0.121772 0.122545 0.130019 0.132648 0.133696 0.145185 0.148582 0.149364 0.160216 0.162477 0.170460 0.171548 0.173346 0.175409 0.176393 0.178953 0.182477 0.190234 0.193479 0.194875 0.197525 0.202338 0.204689 0.210916 0.215518 0.216761 0.219737 0.221775 0.225385 0.230124 0.233888 0.244312 0.247937 0.250045 0.252591 0.255338 0.257207 0.260012 0.264635 0.270079 0.277240 0.279024 0.279941 0.289151 0.291098 0.296926 0.298982 0.305572 0.306804 0.309746 0.321648 0.325296 0.326299 0.331273 0.335786 0.344281 0.346599 0.349932 0.352981 0.361050 0.364604 0.366032 0.375121 0.378766 0.385121 0.385598 0.389166 0.394238 0.402243 0.403922 0.411427 0.414608 0.419549 0.420815 0.426781 0.430242 0.438979 0.445970 0.447719 0.453476 0.459332 0.467297 0.473528 0.477989 0.495916 0.501563 0.503710 0.514616 0.520619 0.529510 0.533722 0.542204 0.561345 0.567914 0.575888 0.576810 0.592098 0.599491 0.606411 0.607467 0.618361 0.621420 0.630614 0.644702 0.667954 0.681950 0.687108 0.696517 0.701435 0.704357 0.712588 0.726862 0.742561 0.769345 0.787461 0.797432 0.830389 0.839794 0.849965 0.865776 0.874700 0.885060 0.890315 0.905609 0.909786 0.914633 0.917693 0.925372 0.933108 0.935708 0.954941 0.966723 0.978189 0.992456 1.006167 1.010280 1.024302 1.030204 1.042351 1.051476 1.060917 1.066693 1.067852 1.077732 1.081118 1.088963 1.095943 1.103931 1.106033 1.112680 1.115271 1.118512 1.124326 1.125883 1.137966 1.143315 1.155822 1.167347 1.176829 1.184429 1.194062 1.217162 1.223640 1.230649 1.264443 1.278608 1.298523 1.318042 1.375688 1.384576 1.416537 1.442999 1.461874 1.502190 1.509160 1.562121 1.584462 1.734821 1.800946 5.172981 5.214388 5.259423 7.468274 22.282034 22.375040 22.420530 22.472249 22.491080 22.516525 22.534841 22.543868 22.550873 22.558636 22.602175 22.604011 22.619197 22.630684 22.646251 22.650931 22.654128 22.658618 22.742608 22.750328 22.818058 31.477991 31.501991 31.528621 31.552631 41.570331 41.600847 191.714960</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">121.096043 29.117544 29.117657 22.044761 22.044599 22.045042 22.045160 15.956543 15.959994 15.955579 15.955447 15.953184 15.952561 15.958630 15.958424 15.954398 15.955322 15.956069 15.956391 15.953058 15.958278 15.958267 15.956958 15.956748 15.951541 15.952283 15.957159 15.957160 18.391156 17.449783 17.463135 17.469274 1.784042 2.210137 2.479245 2.227858 1.976785 2.150882 1.552941 1.584255 1.494532 1.670529 1.603648 1.602501 1.654319 1.764042 1.540243 1.731570 1.448392 1.626500 1.618297 1.501270 1.675614 1.757024 1.731942 1.462043 1.568483 1.564933 1.270264 1.534827 1.473000 1.372708 1.200950 1.385763 1.270717 1.159738 1.199608 1.338509 1.321511 1.240142 1.224240 1.315998 1.382712 1.418252 1.227738 1.261851 1.155059 1.989919 1.581893 1.155309 1.377962 1.209322 1.215314 1.663199 1.423703 1.153579 1.515136 1.278889 1.322881 1.549531 1.695739 1.327023 1.397152 1.251130 1.452585 1.177806 1.197402 1.298584 1.445485 1.453578 2.057242 2.338599 2.303260 1.873732 1.663897 1.977764 1.726956 1.587024 1.582219 1.944388 2.243549 1.757790 1.606507 1.236653 1.518621 2.116222 1.449596 1.495695 1.215724 1.751801 1.347627 1.616843 1.534965 2.170315 1.481179 1.613432 1.179938 1.403903 1.113350 1.033032 1.154682 1.418819 1.139187 1.477687 1.346212 1.512684 1.023755 1.744802 1.385215 1.500310 1.281962 1.299500 1.669513 1.473138 1.165297 1.266192 1.464147 1.250899 1.128172 1.504393 1.608001 1.496547 1.103928 1.600892 1.352606 1.400761 1.570064 1.225103 1.429313 1.216094 1.216172 1.387400 1.557841 1.518878 1.572008 1.536284 1.518361 1.408394 1.611807 1.562608 1.533201 1.594358 1.690968 1.817908 1.754087 1.625592 1.811930 1.745578 1.916852 1.697708 1.931240 1.924258 1.487205 2.378179 1.620316 1.953154 1.564257 2.022308 1.765306 1.756804 1.716984 1.908033 2.012599 2.187061 1.824570 2.413823 1.750562 2.006765 2.246316 1.786674 1.753706 1.732847 2.231396 2.344737 2.258503 2.429175 1.864944 2.074592 2.258776 1.855195 2.064974 2.067527 2.452111 1.913044 2.119092 2.165667 2.165240 2.316682 2.583419 2.117190 2.407846 2.154570 1.885062 2.616469 2.319912 3.092224 2.115381 2.459301 2.381328 2.438260 2.626498 1.986148 2.067026 2.446809 2.536840 2.563225 2.345410 2.369609 2.341751 2.452618 2.507387 2.702985 2.499721 2.706162 2.681208 2.638908 2.680969 2.754358 2.856084 2.852070 2.811658 2.809710 2.951382 2.947104 2.903346 2.880982 2.946457 2.986091 3.077287 2.815499 2.753037 2.856782 2.783014 2.901909 2.922785 2.769695 2.743941 2.817678 2.761023 2.837999 2.607516 2.768011 2.676056 2.730662 2.706979 2.650670 2.565974 2.669916 2.775030 2.635856 2.596264 2.574453 2.800960 2.803203 2.868031 2.747945 2.876167 2.818188 2.634496 2.819512 3.008404 2.986487 2.941196 2.739318 3.109312 3.011120 3.003070 3.151897 2.982671 3.433171 2.911097 3.634109 3.729268 3.547008 3.608240 4.200892 5.048544 5.165008 13.854675 13.923491 13.841525 29.753184 57.406923 57.405995 57.397508 57.408090 57.405837 57.406773 57.410450 57.409454 57.409460 57.403798 57.380250 57.382449 57.397241 57.394353 57.393290 57.389452 57.397543 57.387405 57.397377 57.384832 57.395397 80.069311 80.073330 80.071696 80.073957 105.843709 105.841174 495.193880</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.574882746392D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17787.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T22:48:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc: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"
                            delimiter="|"
                            dictRef="x:label"
                            size="340">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="340">0.74104 1.22736 0.97760 1.00870 1.06695 0.86439 1.78868 1.80919 1.79829 0.21345 0.20965 0.21226 0.56317 0.83161 0.67692 0.30781 0.89472 0.78400 1.13243 0.85927 0.96684 0.84591 1.26367 1.09808 1.05059 0.41925 0.23704 0.38307 1.13241 0.85926 0.96451 0.85246 1.18974 1.18824 1.04380 0.33404 0.32756 0.39481 1.15908 0.83105 0.81523 0.73836 0.96607 0.97945 1.16917 0.07395 0.07443 0.41795 1.15908 0.83105 0.81627 0.73008 0.97126 0.97387 1.16979 0.07604 0.07480 0.41250 1.15925 0.83095 0.82688 0.72571 0.98358 0.96083 1.12897 0.02417 0.06525 0.41467 1.15925 0.83092 0.82696 0.72824 0.97273 0.97179 1.12840 -0.02494 0.10693 0.41443 1.17437 0.81387 0.77364 0.18568 0.95724 0.78022 0.83066 -0.12271 -0.01718 0.18836 1.17426 0.81388 0.76168 0.29743 0.88884 0.89530 0.84441 -0.09998 -0.04511 0.20197 1.17426 0.81387 0.76285 0.28803 0.84285 0.94204 0.84141 -0.09715 -0.05131 0.20021 1.17422 0.81428 0.73437 0.63595 0.98568 0.75935 0.93126 0.21284 0.07144 0.10310 1.17420 0.81422 0.73256 0.65483 0.96175 0.79526 0.92382 0.20788 0.10771 0.10793 1.17412 0.81390 0.73401 0.58114 0.89349 0.97589 0.83823 0.00831 0.09377 0.26140 1.17426 0.81406 0.74620 0.52154 0.91229 0.94924 0.80420 0.01752 0.17842 0.25601 1.17426 0.81406 0.74593 0.52307 0.91906 0.94254 0.80486 0.02610 0.17915 0.25295 1.17419 0.81435 0.72703 0.67248 0.93916 0.92292 0.87341 0.22828 0.20230 0.11865 1.17418 0.81435 0.72601 0.67627 0.93864 0.94168 0.85661 0.20867 0.23999 0.09966 1.17431 0.81364 0.76014 0.53779 0.95391 0.96929 0.72443 -0.05453 0.04825 0.22160 1.17416 0.81373 0.73560 0.50442 0.93985 0.87873 0.86299 -0.01540 -0.03897 0.26755 1.17436 0.81412 0.75232 0.52900 0.93918 0.91250 0.77297 0.12901 -0.01661 0.24404 1.17437 0.81412 0.75281 0.52781 0.92768 0.92409 0.77196 0.07125 0.04078 0.24403 1.17441 0.81379 0.78299 0.22505 0.86513 0.90713 0.76267 0.08629 0.07569 0.16962 1.17441 0.81378 0.78207 0.23919 0.84303 0.92645 0.76560 0.01189 0.08853 0.15966 1.17459 0.81427 0.77643 0.51332 0.91277 0.80303 0.77062 0.04247 0.21221 0.25053 1.17424 0.81424 0.73481 0.61456 0.89316 0.84446 0.92625 0.12646 0.08855 0.12689 1.17424 0.81424 0.73470 0.61606 0.97216 0.76649 0.92553 0.15613 0.06341 0.12589 1.17420 0.81436 0.72781 0.66261 0.93103 0.92475 0.87553 0.22144 0.21974 0.13615 1.17420 0.81436 0.72791 0.66241 0.93786 0.91755 0.87562 0.23788 0.20474 0.13582 0.51667 0.25007 0.51486 0.23023 0.51659 0.20123 0.51839 0.24591 0.51225 0.19825 0.51948 0.23244 0.51924 0.23648 0.52889 0.20145 0.51180 0.24236 0.51445 0.24872 0.51283 0.25894 0.51304 0.25557 0.51327 0.23124 0.51177 0.25089 0.51892 0.24747 0.51889 0.24729 0.51323 0.23969 0.51186 0.23370 0.51352 0.24240 0.51187 0.23263 0.51232 0.24187 0.51363 0.24679 0.51375 0.26841 0.51233 0.24083 0.51384 0.24887 0.51383 0.26882</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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               <property>
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <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="54">S O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.021893 -0.298537 -0.320130 -0.239894 -0.218718 -0.135641 -0.133140 0.412754 0.262808 0.276971 -0.386969 -0.406626 -0.379809 -0.365942 -0.371425 -0.653193 -0.654525 -0.206719 -0.006379 -0.228390 -0.231546 0.140132 0.172369 -0.275256 -0.311817 -0.314521 -0.672869 -0.672984 0.220986 0.255184 0.263446 0.224952 0.299369 0.240760 0.243685 0.257132 0.255348 0.223084 0.229538 0.222628 0.249743 0.238025 0.232701 0.232889 0.245025 0.241096 0.243284 0.242257 0.241725 0.235150 0.213960 0.242923 0.233527 0.213469</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">4.38908063e+00 2.90661789e-02 -1.55833030e-02</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">11.1559 0.0739 -0.0396</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.1562</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.8783 -160.6902 -177.8515</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6131 -0.1311 0.8951</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.7383 11.4498 -5.7115 -2.6131 -0.1311 0.8951</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">532.9516 18.9753 16.5173 113.9738 34.9559 4.5621 32.9025 9.2226 9.8772 0.1287</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17966.3259 -3764.6874 -500.9879 -542.1751 34.8964 -217.6832 19.3693 -10.1852 15.6963 -3223.4980 -3167.0024 -739.5924 -44.3077 -8.2283 -106.3321</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">-1581.7891902</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.434E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.703E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.2662756,8.5126345,-4.2463589,-1.9428129,-0.0974453,0.665498</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H26N4O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
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               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092647</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H26N4O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-6.35241"
                        y3="-0.64646"
                        z3="0.0279"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.35432"
                        y3="2.42909"
                        z3="-0.51606"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.55577"
                        y3="-2.2342"
                        z3="0.46055"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.02752"
                        y3="-1.10965"
                        z3="0.22447"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.71303"
                        y3="1.11504"
                        z3="0.13877"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.12405"
                        y3="0.91533"
                        z3="-0.27105"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.72475"
                        y3="-1.37594"
                        z3="0.27172"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.03687"
                        y3="-0.11394"
                        z3="0.17202"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.30438"
                        y3="-0.52055"
                        z3="0.17808"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.10595"
                        y3="0.88933"
                        z3="0.12228"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.76916"
                        y3="-2.56369"
                        z3="0.2377"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.11503"
                        y3="2.46608"
                        z3="0.17345"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.65627"
                        y3="-0.41799"
                        z3="0.17542"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.59614"
                        y3="-1.0795"
                        z3="0.18273"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.19257"
                        y3="1.78155"
                        z3="0.07202"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.51047"
                        y3="-3.1404"
                        z3="-1.16929"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.82402"
                        y3="3.04267"
                        z3="-1.22693"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4228"
                        y3="0.45738"
                        z3="-0.03393"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.80024"
                        y3="0.12928"
                        z3="-0.01293"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.69052"
                        y3="-0.18318"
                        z3="0.1354"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.49268"
                        y3="1.22141"
                        z3="0.08215"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.72595"
                        y3="1.23136"
                        z3="-0.27884"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.29644"
                        y3="-1.21178"
                        z3="0.24902"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.64921"
                        y3="-0.35449"
                        z3="0.00927"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.04839"
                        y3="2.05466"
                        z3="-0.55069"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.21388"
                        y3="-2.75672"
                        z3="0.56308"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.48562"
                        y3="2.77241"
                        z3="0.73975"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.42281"
                        y3="-3.57926"
                        z3="-0.72205"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.64827"
                        y3="-3.04467"
                        z3="0.70117"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.9098"
                        y3="-2.76285"
                        z3="0.90059"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.19907"
                        y3="2.42617"
                        z3="0.78536"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.82648"
                        y3="3.11735"
                        z3="0.71277"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3847"
                        y3="-1.46618"
                        z3="0.33222"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.75852"
                        y3="-2.16079"
                        z3="0.21775"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.04972"
                        y3="2.86487"
                        z3="0.0199"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.25825"
                        y3="1.5154"
                        z3="-0.26605"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.60889"
                        y3="-2.69164"
                        z3="-1.61921"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.36798"
                        y3="-2.95639"
                        z3="-1.84007"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.34951"
                        y3="-4.23084"
                        z3="-1.10103"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.74936"
                        y3="3.12007"
                        z3="-1.82454"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.1046"
                        y3="2.41792"
                        z3="-1.78228"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.38568"
                        y3="4.05135"
                        z3="-1.12919"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.70974"
                        y3="-0.58275"
                        z3="0.13562"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.36182"
                        y3="1.88583"
                        z3="0.04231"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.4928"
                        y3="2.74649"
                        z3="-1.20314"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.92182"
                        y3="1.64511"
                        z3="-1.0822"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.44616"
                        y3="-3.22737"
                        z3="1.19701"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.1602"
                        y3="-2.65737"
                        z3="1.11815"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.03109"
                        y3="2.08029"
                        z3="1.40386"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.6112"
                        y3="3.18257"
                        z3="1.27386"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.15984"
                        y3="3.61106"
                        z3="0.48677"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.18145"
                        y3="-3.10485"
                        z3="-1.36774"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.47585"
                        y3="-3.67946"
                        z3="-1.28012"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.77814"
                        y3="-4.59266"
                        z3="-0.45978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C 21 H 26 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.3152999999997</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/C21H26N4O2S/c1-5-22-16-11-9-10-12-17(16)23(6-2)18(22)14-13-15-19(26)24(7-3)21(28)25(8-4)20(15)27/h9-14H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,27,28,11,12,25,26,20,21,14,15,18,13,19,9,10,8,22,23,24,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:54S1O1O1NNNNC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4;s5s9;s4;s5;s8;s9;s10;s11;s12;s13;s18;s14;s15s20;s2s6s19;s3s7s19;s1s6s7;s6;s7;s25;s26;s11;s11;s12;s12;s13;s14;s15;s18;s16;s16;s16;s17;s17;s17;s20;s21;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/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-24787.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=000092647-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000092647</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000116 0.000026 0.076335 0.023566</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">-5.252321e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2726.6159877189</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">788</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H26N4O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-6.043325"
                                 y3="0.345135"
                                 z3="-0.054207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.926579"
                                 y3="-2.579269"
                                 z3="0.435504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.313466"
                                 y3="2.127511"
                                 z3="-0.463378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.310841"
                                 y3="1.180509"
                                 z3="-0.249209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.08426"
                                 y3="-1.055957"
                                 z3="-0.200576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.754833"
                                 y3="-1.132479"
                                 z3="0.217056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.446743"
                                 y3="1.181488"
                                 z3="-0.287514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.36021"
                                 y3="0.145832"
                                 z3="-0.212792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.609947"
                                 y3="0.641445"
                                 z3="-0.213542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.467233"
                                 y3="-0.775891"
                                 z3="-0.181229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.99543"
                                 y3="2.623268"
                                 z3="-0.237911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.539848"
                                 y3="-2.428731"
                                 z3="-0.257493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.968706"
                                 y3="0.395296"
                                 z3="-0.210183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.878701"
                                 y3="1.250824"
                                 z3="-0.209679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.588197"
                                 y3="-1.625343"
                                 z3="-0.146645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.716102"
                                 y3="3.165754"
                                 z3="1.178713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.273611"
                                 y3="-3.039651"
                                 z3="1.133222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.074797"
                                 y3="-0.525256"
                                 z3="-0.014805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.464107"
                                 y3="-0.251338"
                                 z3="-0.029398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.007578"
                                 y3="0.397621"
                                 z3="-0.178097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.865239"
                                 y3="-1.014355"
                                 z3="-0.148257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.34537"
                                 y3="-1.3933"
                                 z3="0.218629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.013047"
                                 y3="1.073337"
                                 z3="-0.268515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.329934"
                                 y3="0.120185"
                                 z3="-0.041596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.633244"
                                 y3="-2.311841"
                                 z3="0.478187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.990221"
                                 y3="2.54661"
                                 z3="-0.555379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.043596"
                                 y3="-3.024577"
                                 z3="-0.823803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.229665"
                                 y3="3.338692"
                                 z3="0.743481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.854316"
                                 y3="3.146169"
                                 z3="-0.69384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.128023"
                                 y3="2.799485"
                                 z3="-0.896796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.622218"
                                 y3="-2.41469"
                                 z3="-0.868042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.275668"
                                 y3="-3.042372"
                                 z3="-0.808112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.655891"
                                 y3="1.434454"
                                 z3="-0.349217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.998359"
                                 y3="2.338105"
                                 z3="-0.226689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.488162"
                                 y3="-2.714165"
                                 z3="-0.112584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.131577"
                                 y3="-1.57971"
                                 z3="0.199447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.833484"
                                 y3="2.674386"
                                 z3="1.621648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.581079"
                                 y3="3.004463"
                                 z3="1.845748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.512258"
                                 y3="4.249997"
                                 z3="1.128835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.202068"
                                 y3="-3.090534"
                                 z3="1.728839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.530896"
                                 y3="-2.453083"
                                 z3="1.699442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.875177"
                                 y3="-4.063037"
                                 z3="1.01889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.010283"
                                 y3="0.836964"
                                 z3="-0.172303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.759911"
                                 y3="-1.644615"
                                 z3="-0.120122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.049996"
                                 y3="-2.992061"
                                 z3="1.118589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.521418"
                                 y3="-1.945937"
                                 z3="1.017065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.242453"
                                 y3="3.05765"
                                 z3="-1.181846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.932629"
                                 y3="2.419366"
                                 z3="-1.111407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.61676"
                                 y3="-2.343467"
                                 z3="-1.475862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.154419"
                                 y3="-3.391011"
                                 z3="-1.365286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.68395"
                                 y3="-3.893237"
                                 z3="-0.584463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.968185"
                                 y3="2.824055"
                                 z3="1.381636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.286645"
                                 y3="3.46676"
                                 z3="1.302526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.624947"
                                 y3="4.341555"
                                 z3="0.498465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 26 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.3152999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26N4O2S/c1-5-22-16-11-9-10-12-17(16)23(6-2)18(22)14-13-15-19(26)24(7-3)21(28)25(8-4)20(15)27/h9-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,27,28,11,12,25,26,20,21,14,15,18,13,19,9,10,8,22,23,24,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:54S1O1O1NNNNC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4;s5s9;s4;s5;s8;s9;s10;s11;s12;s13;s18;s14;s15s20;s2s6s19;s3s7s19;s1s6s7;s6;s7;s25;s26;s11;s11;s12;s12;s13;s14;s15;s18;s16;s16;s16;s17;s17;s17;s20;s21;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3446863 0.0756861 0.0636208</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= 25200 NPrTT= 126918 LenC2= 20081 LenP2D= 60148.</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= 6.48D-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= 317 317 317 317 318 MxSgAt= 54 MxSgA2= 54.</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">-1581.18478113690</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.20014549161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015364354709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.17264204453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027503447078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1580.93599931028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.236642734255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1580.93606801805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068707768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.61221414941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.323853868642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1580.64498812736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.032773977953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.42080295342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.224185173939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.73262400622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.311821052802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.74424490696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011620900740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78056126568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036316358722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78668220256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006120936881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78908696669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002404764123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78918209361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095126919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78920516619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023072581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78920747008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002303891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78920804757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000577495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78920811759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78920812125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78920812185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78920812191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1581.78920812205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</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">-1581.78920812</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.574882674415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.154462227652e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.271174357396e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370102 IEndB=      370102 NGot=   939524096 MDV=   939286575</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939286575 LenY=   939170534</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</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= 939523212 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 3.65D+03 5.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 4.40D+02 3.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 2.74D+00 1.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 1.43D-03 3.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 2.50D-07 3.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 2.79D-11 3.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 4.83D-15 8.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 770 with 165 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 381.41 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">697.346 -2.859 298.588 -5.163 -6.626 148.297</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1443.619 0.976 588.495 -19.720 -36.928 239.471</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">PT11296.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T23:35:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-88.02217 -18.73105 -18.72707 -14.08568 -14.08432 -14.04631 -14.04629 -10.01685 -10.00345 -9.99865 -9.99609 -9.97733 -9.97670 -9.96849 -9.96824 -9.93825 -9.93820 -9.93155 -9.93117 -9.92197 -9.91516 -9.91433 -9.90960 -9.90931 -9.90771 -9.90744 -9.87070 -9.86955 -7.62423 -5.64822 -5.64055 -5.63471 -0.98226 -0.95142 -0.93694 -0.89027 -0.88313 -0.83364 -0.80635 -0.75075 -0.74766 -0.72247 -0.71672 -0.69515 -0.68972 -0.68563 -0.66302 -0.65123 -0.63079 -0.60413 -0.59862 -0.58082 -0.57674 -0.57507 -0.56032 -0.54331 -0.53613 -0.51840 -0.50244 -0.50001 -0.49065 -0.45800 -0.44877 -0.44344 -0.44022 -0.43555 -0.43129 -0.42128 -0.41676 -0.40929 -0.40561 -0.39642 -0.39327 -0.38822 -0.37754 -0.37326 -0.36887 -0.36641 -0.36346 -0.35853 -0.35421 -0.35138 -0.34517 -0.34114 -0.33782 -0.33362 -0.33281 -0.33091 -0.32552 -0.32286 -0.31782 -0.31185 -0.30858 -0.30029 -0.29584 -0.28910 -0.28807 -0.27427 -0.23679 -0.23395 -0.21602 -0.20847 -0.20272 -0.19115 -0.17232 -0.16343</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="234">-0.09990 -0.05750 -0.04797 -0.03352 -0.02681 0.01804 0.05198 0.05983 0.06498 0.07043 0.07379 0.07691 0.08273 0.08799 0.09070 0.09299 0.09874 0.10160 0.10353 0.11047 0.11408 0.11617 0.11956 0.12177 0.12254 0.13002 0.13265 0.13369 0.14518 0.14858 0.14937 0.16021 0.16248 0.17045 0.17155 0.17334 0.17541 0.17639 0.17895 0.18248 0.19024 0.19347 0.19488 0.19752 0.20233 0.20469 0.21091 0.21551 0.21676 0.21973 0.22178 0.22538 0.23012 0.23388 0.24429 0.24792 0.25003 0.25259 0.25534 0.25721 0.26002 0.26463 0.27009 0.27725 0.27902 0.27994 0.28915 0.29110 0.29693 0.29898 0.30558 0.30679 0.30974 0.32162 0.32528 0.32627 0.33126 0.33578 0.34428 0.34659 0.34992 0.35298 0.36105 0.36459 0.36603 0.37513 0.37876 0.38511 0.38560 0.38917 0.39422 0.40224 0.40392 0.41143 0.41462 0.41954 0.42081 0.42678 0.43024 0.43898 0.44596 0.44772 0.45347 0.45934 0.46729 0.47352 0.47799 0.49591 0.50156 0.50371 0.51461 0.52061 0.52951 0.53371 0.54221 0.56135 0.56791 0.57588 0.57681 0.59210 0.59948 0.60641 0.60747 0.61836 0.62142 0.63062 0.64469 0.66796 0.68195 0.68710 0.69653 0.70142 0.70436 0.71257 0.72686 0.74255 0.76935 0.78745 0.79743 0.83038 0.83979 0.84998 0.86578 0.87471 0.88506 0.89033 0.90561 0.90979 0.91463 0.91768 0.92537 0.93312 0.93570 0.95493 0.96672 0.97819 0.99248 1.00615 1.01027 1.02429 1.03020 1.04234 1.05147 1.06091 1.06669 1.06785 1.07773 1.08112 1.08896 1.09594 1.10393 1.10604 1.11268 1.11527 1.11851 1.12433 1.12588 1.13797 1.14332 1.15581 1.16734 1.17681 1.18443 1.19405 1.21716 1.22364 1.23065 1.26444 1.27861 1.29852 1.31804 1.37568 1.38457 1.41653 1.44299 1.46188 1.50219 1.50915 1.56212 1.58445 1.73482 1.80095 5.17297 5.21439 5.25943 7.46827 22.28203 22.37504 22.42053 22.47225 22.49108 22.51653 22.53484 22.54387 22.55087 22.55864 22.60218 22.60401 22.61919 22.63068 22.64625 22.65093 22.65413 22.65862 22.74261 22.75033 22.81806 31.47799 31.50199 31.52862 31.55263 41.57033 41.60084 191.71496</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">S O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.021856 -0.298546 -0.320115 -0.239927 -0.218634 -0.135605 -0.133071 0.412732 0.262741 0.277003 -0.386905 -0.406558 -0.379833 -0.365948 -0.371424 -0.653199 -0.654554 -0.206687 -0.006374 -0.228368 -0.231558 0.140099 0.172347 -0.275392 -0.311835 -0.314519 -0.672841 -0.672999 0.220972 0.255169 0.263413 0.224948 0.299366 0.240772 0.243690 0.257121 0.255337 0.223083 0.229537 0.222630 0.249743 0.238026 0.232698 0.232897 0.245017 0.241105 0.243291 0.242263 0.241718 0.235143 0.213954 0.242927 0.233535 0.213473</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O N N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.021856 -0.298546 -0.320115 -0.239927 -0.218634 -0.135605 -0.133071 0.412732 0.262741 0.277003 0.089236 0.081802 -0.080467 -0.125175 -0.127735 0.054759 0.055844 0.050434 -0.006374 0.004331 0.001338 0.140099 0.172347 -0.275392 0.174287 0.171036 0.017973 0.016934</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">4.38687667e+00 1.43564766e-01 1.22499188e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.97345747e+02 -2.85949599e+00 2.98587871e+02 -5.16317378e+00 -6.62627522e+00 1.48296711e+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">-9.9719 -3.5200 -0.0012 -0.0004 0.0006 3.8536 15.3545 19.9158 34.2131</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">14.1833 19.6261 34.1858 44.3537 57.7163 61.2412 66.1725 73.1394 78.0493 88.3356 101.1839 104.3883 144.0619 150.9923 168.3410 175.9333 186.1807 197.4297 208.1062 212.3485 215.2663 223.4509 259.8525 284.1963 298.6077 301.7930 327.7567 356.9077 358.9463 383.8317 394.8629 397.8922 408.4863 420.0152 425.3251 443.8117 448.6847 472.0864 480.3770 532.8982 534.2916 558.3290 577.0370 581.7166 599.4380 627.5438 650.5925 682.7503 685.2981 691.0614 729.1021 744.7517 745.7512 757.0717 760.6920 771.2423 791.7802 803.1303 821.2341 842.2890 844.7919 875.2383 889.8862 916.9624 921.0162 932.6998 964.5247 966.4590 971.1213 990.1485 997.2670 1020.1532 1041.0898 1057.1119 1076.8533 1085.6645 1088.7679 1094.0597 1095.1786 1104.9057 1115.9240 1139.8775 1142.4136 1171.3852 1174.2066 1197.7026 1201.7254 1220.1484 1227.1284 1259.0775 1279.1907 1282.2014 1295.0091 1305.9631 1321.5686 1336.9323 1340.2201 1344.3668 1346.2760 1353.8970 1357.8219 1374.6193 1376.2510 1380.7906 1383.4594 1391.0727 1394.5907 1398.9420 1417.1958 1427.4411 1441.1352 1444.0454 1466.7782 1468.8112 1469.0563 1470.8860 1471.2694 1478.9447 1480.0873 1481.3654 1482.6078 1485.3057 1503.1498 1505.4611 1547.0702 1549.6915 1568.6133 1613.1665 1619.4482 1626.5831 2989.3384 2989.6143 2995.3649 2997.5175 3021.7269 3025.1486 3040.0021 3041.4777 3073.6204 3076.2225 3087.0855 3087.8724 3090.8196 3091.2360 3095.8894 3098.6790 3105.1022 3105.9546 3115.5660 3116.2677 3134.8911 3141.3849 3151.8270 3152.3006 3163.5545 3176.3934</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">3.8426 6.2707 4.5962 4.7343 4.0522 3.0928 4.2150 2.9423 3.7569 3.8629 3.1521 3.4603 4.9245 7.0695 4.0908 4.0635 3.5220 1.2021 1.2377 1.0861 1.1346 2.4906 4.4533 3.1096 2.9864 5.7521 2.5163 3.9482 3.6540 3.6124 3.4080 4.7684 3.9688 4.9008 3.8569 4.3194 3.8142 6.4221 4.4026 4.4392 7.4847 4.3073 3.7362 3.9248 4.1710 9.1450 4.5533 5.1678 3.6312 9.9876 3.3734 4.2227 1.3047 1.4159 6.4954 1.6884 1.2877 1.4910 1.7804 1.4294 3.1442 3.3235 1.6002 2.6722 1.4650 2.8376 2.3803 2.2572 1.3064 1.1969 2.8360 2.0291 4.0395 3.3846 4.2365 2.0668 1.9924 2.1186 2.0015 1.9505 2.0447 1.5725 1.8204 2.0445 1.3002 3.2356 2.6062 2.1812 4.7742 1.9226 1.4545 1.5270 1.4274 1.6572 2.1247 1.6660 1.6128 1.3464 1.4833 1.4434 1.7919 1.5131 1.5476 1.3373 1.7800 2.0276 1.2609 1.2088 4.1944 3.8392 1.1362 1.1915 1.1215 1.1035 1.0449 1.0547 2.1514 2.2140 1.0585 1.0498 1.0703 1.2376 1.1412 1.1331 6.3163 6.3909 8.6619 7.0366 7.6685 6.7103 1.0352 1.0351 1.0357 1.0361 1.0632 1.0607 1.0603 1.0602 1.1029 1.0999 1.0976 1.0977 1.1014 1.1014 1.0998 1.0998 1.1017 1.1024 1.1051 1.1053 1.0903 1.0856 1.0844 1.0898 1.0954 1.1003</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0005 0.0014 0.0032 0.0055 0.0080 0.0068 0.0109 0.0093 0.0135 0.0178 0.0190 0.0222 0.0602 0.0950 0.0683 0.0741 0.0719 0.0276 0.0316 0.0289 0.0310 0.0733 0.1772 0.1480 0.1569 0.3087 0.1593 0.2963 0.2774 0.3136 0.3131 0.4448 0.3902 0.5094 0.4111 0.5013 0.4524 0.8433 0.5986 0.7427 1.2589 0.7911 0.7330 0.7825 0.8830 2.1219 1.1355 1.4193 1.0047 2.8103 1.0566 1.3800 0.4275 0.4781 2.2145 0.5917 0.4757 0.5666 0.7075 0.5975 1.3221 1.5000 0.7466 1.3238 0.7322 1.4544 1.3047 1.2422 0.7259 0.6914 1.6618 1.2442 2.5796 2.2284 2.8945 1.4353 1.3915 1.4941 1.4144 1.4030 1.5002 1.2038 1.3998 1.6529 1.0562 2.7347 2.2176 1.9133 4.2357 1.7957 1.4023 1.4792 1.4104 1.6652 2.1864 1.7544 1.7068 1.4337 1.5840 1.5589 1.9465 1.6845 1.7270 1.5022 2.0072 2.3117 1.4448 1.3939 4.9634 4.6090 1.3903 1.4639 1.4216 1.4027 1.3287 1.3445 2.7439 2.8532 1.3662 1.3574 1.3861 1.6087 1.5192 1.5131 8.9070 9.0428 12.5573 10.7887 11.8493 10.4604 5.4502 5.4506 5.4752 5.4849 5.7200 5.7193 5.7732 5.7782 6.1388 6.1323 6.1631 6.1665 6.1993 6.2010 6.2108 6.2215 6.2585 6.2657 6.3200 6.3239 6.3131 6.3121 6.3472 6.3804 6.4589 6.5409</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.0189 0.0495 0.0475 0.0459 3.9851 0.9775 1.8296 0.1035 0.4448 0.2768 0.7548 0.4760 2.4346 5.2550 2.7286 2.0135 0.5871 0.2480 0.3220 0.7694 0.0327 0.4367 1.4368 2.1544 3.1630 8.6721 0.5734 16.6638 4.7709 1.8375 1.9534 40.7581 5.4763 7.5095 2.9075 3.4679 4.9842 30.0935 10.3796 0.0483 0.5088 5.6670 0.3340 0.3689 1.3305 0.6150 2.4547 0.8470 2.4163 0.2625 6.9868 3.6587 109.5051 8.4955 6.5115 34.2842 11.4756 1.9561 12.9078 0.2385 4.5332 3.9428 33.0915 2.6088 2.5909 1.6635 16.3409 0.9350 0.0572 32.5633 19.8585 32.3038 10.9714 3.2908 1.8137 8.5724 13.2835 65.3462 34.4201 112.9155 14.6441 23.1756 56.6658 20.5938 11.2306 35.2761 176.2667 82.0047 5.2886 254.4726 202.3413 100.9839 76.8446 44.8084 84.9791 76.5515 53.5791 28.3464 66.5332 34.2772 3.6928 305.9934 496.1314 132.3689 592.8554 17.7661 92.4788 30.5636 682.9201 84.5070 30.3445 112.5738 19.9775 5.5627 10.8777 4.5740 1.7106 33.5095 6.7734 4.8423 3.0180 6.1139 26.9621 46.8711 4.5725 649.0147 432.3229 559.4124 78.0722 917.7744 45.3395 23.6712 16.3566 13.4716 25.9190 27.2915 13.2401 21.0303 1.2365 0.3984 46.4567 49.5948 5.0365 5.9663 25.2793 19.1400 24.6055 25.0047 6.4189 5.9476 12.4199 0.0751 1.4777 8.3319 16.9513 21.3969</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="54">16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="2.080286"
                        z3="1.403856"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.611202"
                        y3="3.182573"
                        z3="1.273856"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.159838"
                        y3="3.611061"
                        z3="0.486771"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.181447"
                        y3="-3.104848"
                        z3="-1.367736"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.475853"
                        y3="-3.679459"
                        z3="-1.280118"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.778141"
                        y3="-4.592656"
                        z3="-0.459781"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.3152999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H26N4O2S/c1-5-22-16-11-9-10-12-17(16)23(6-2)18(22)14-13-15-19(26)24(7-3)21(28)25(8-4)20(15)27/h9-14H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,27,28,11,12,25,26,20,21,14,15,18,13,19,9,10,8,22,23,24,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:54S1O1O1NNNNC3C3C3CCC3C3C3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4;s5s9;s4;s5;s8;s9;s10;s11;s12;s13;s18;s14;s15s20;s2s6s19;s3s7s19;s1s6s7;s6;s7;s25;s26;s11;s11;s12;s12;s13;s14;s15;s18;s16;s16;s16;s17;s17;s17;s20;s21;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
