<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000165082</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.5347"
                        y3="1.1100"
                        z3="-1.3654"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4152"
                        y3="0.8979"
                        z3="-0.5434"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.0929"
                        y3="2.4375"
                        z3="-1.7573"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.2738"
                        y3="0.2782"
                        z3="-2.2996"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.1179"
                        y3="0.8529"
                        z3="0.1952"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.4007"
                        y3="-1.8631"
                        z3="0.2091"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.1283"
                        y3="0.1671"
                        z3="-0.8905"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1995"
                        y3="-1.1865"
                        z3="-0.5314"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0184"
                        y3="-1.8793"
                        z3="-0.1598"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2198"
                        y3="-1.1868"
                        z3="-0.1581"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2512"
                        y3="0.1668"
                        z3="-0.5232"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9111"
                        y3="0.8413"
                        z3="-0.8870"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5812"
                        y3="0.2442"
                        z3="-0.1847"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.0010"
                        y3="0.2192"
                        z3="0.1959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5091"
                        y3="-1.1901"
                        z3="0.1961"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7470"
                        y3="0.8993"
                        z3="-0.1836"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.4326"
                        y3="-1.8593"
                        z3="-0.5376"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1336"
                        y3="-3.2412"
                        z3="0.1946"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.5416"
                        y3="1.3553"
                        z3="0.0679"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.1967"
                        y3="2.2869"
                        z3="-0.1847"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.3896"
                        y3="0.1853"
                        z3="0.5741"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9410"
                        y3="-1.2044"
                        z3="0.5758"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.7768"
                        y3="-1.8571"
                        z3="0.5743"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.5155"
                        y3="-3.2042"
                        z3="-0.1828"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.3673"
                        y3="-3.8947"
                        z3="0.1831"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.4094"
                        y3="2.3965"
                        z3="-1.6793"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.5943"
                        y3="0.3121"
                        z3="2.0685"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.5254"
                        y3="0.4298"
                        z3="0.3674"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.3249"
                        y3="2.4671"
                        z3="0.8623"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.3185"
                        y3="0.6223"
                        z3="1.4987"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.1181"
                        y3="2.6598"
                        z3="1.9934"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.1148"
                        y3="1.7373"
                        z3="2.3116"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.8328"
                        y3="1.8901"
                        z3="-1.1582"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.7251"
                        y3="1.9355"
                        z3="-0.4949"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3536"
                        y3="-1.4534"
                        z3="-0.9011"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.2571"
                        y3="-3.8167"
                        z3="0.4857"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.3380"
                        y3="2.8520"
                        z3="0.1857"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.0628"
                        y3="2.7153"
                        z3="0.3344"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.2014"
                        y3="0.7074"
                        z3="0.0531"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.4315"
                        y3="-0.8427"
                        z3="0.2060"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.8112"
                        y3="-1.7641"
                        z3="0.8911"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.7285"
                        y3="-2.9019"
                        z3="0.8628"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.4717"
                        y3="-3.7184"
                        z3="-0.2143"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.4271"
                        y3="-4.9445"
                        z3="0.4550"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.5092"
                        y3="3.4484"
                        z3="-1.9662"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.3204"
                        y3="1.8781"
                        z3="-1.9985"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.5730"
                        y3="1.9753"
                        z3="-2.2467"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.5483"
                        y3="-0.1426"
                        z3="2.3547"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.8037"
                        y3="-0.1886"
                        z3="2.6370"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.6180"
                        y3="1.3603"
                        z3="2.3870"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.7987"
                        y3="-0.3908"
                        z3="-0.2801"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.5484"
                        y3="3.1920"
                        z3="0.6383"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.1109"
                        y3="-0.0825"
                        z3="1.7339"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.9590"
                        y3="3.5272"
                        z3="2.6272"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.7358"
                        y3="1.8900"
                        z3="3.1894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
               </bondArray>
               <formula concise="C 26 H 23 N 2 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.35479999999967</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H23N2O3S/c1-3-28(4-2)18-14-15-22-23(16-18)31-24-17-25(32(29,30)19-10-6-5-7-11-19)20-12-8-9-13-21(20)26(24)27-22/h5-17H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,32,30,31,24,25,28,29,17,18,22,23,16,12,14,19,8,9,15,13,11,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1/rA:55SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s8;s6s9;s2s10;s7s11;s2;s5;s6s13;s13s14;s8;s9;s1;s5;s5;s14;s15s22;s17;s18s24;s20;s21;s19;s19;s28;s29;s30s31;s12;s16;s17;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32455.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=000165082.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">000165082</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="55">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="55">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 7 19 11 13 14 20 21 10 15 8 12 9 17 10 18 11 12 33 15 16 16 22 23 34 24 35 25 36 28 29 26 37 38 27 39 40 23 41 42 25 43 44 45 46 47 48 49 50 30 51 31 52 32 53 32 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4529 1.4529 1.7586 1.7687 1.3747 1.384 1.2842 1.4856 1.4854 1.4095 1.2968 1.4022 1.3915 1.4188 1.4047 1.4187 1.412 1.4023 1.3922 1.0861 1.4857 1.3373 1.4762 1.4746 1.4815 1.0822 1.3934 1.0701 1.3961 1.0882 1.3835 1.3835 1.5136 1.0927 1.0969 1.5137 1.0968 1.0927 1.3347 1.0816 1.085 1.3889 1.0861 1.0861 1.0949 1.0957 1.095 1.0949 1.095 1.0958 1.395 1.0804 1.3949 1.0856 1.3948 1.0863 1.3949 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">3 3 3 4 4 7 11 14 14 20 10 1 1 8 7 7 9 8 8 10 6 6 9 2 2 10 7 7 11 2 2 15 5 5 16 6 6 13 13 13 14 8 8 24 9 9 25 1 1 28 5 5 5 26 26 37 5 5 5 27 27 39 14 14 23 15 15 22 17 17 25 18 18 24 20 20 20 45 45 46 21 21 21 48 48 49 19 19 30 19 19 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">4 7 19 7 19 19 13 20 21 21 15 8 12 12 9 17 17 10 18 18 9 11 11 10 12 12 11 33 33 15 16 16 16 22 22 13 23 23 14 34 34 24 35 35 25 36 36 28 29 29 26 37 38 37 38 38 27 39 40 39 40 40 23 41 41 22 42 42 25 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 30 51 51 31 52 52 32 53 53 32 54 54 31 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">120.2874 108.6354 105.365 105.8732 108.111 108.1076 117.2802 121.5085 121.513 116.9784 117.6762 123.1019 116.1344 120.7638 119.7463 120.3837 119.87 119.2425 117.9564 122.8011 119.8227 120.8107 119.3665 122.4206 116.449 121.1304 119.7504 122.0268 118.2225 118.7838 120.2175 120.9987 120.7545 120.7923 118.4532 123.0285 119.6798 117.2917 121.0036 116.8203 122.1605 120.8903 125.1234 113.6657 121.4334 120.7657 117.8009 119.1737 119.1818 121.6445 109.2604 111.7683 107.3297 114.0613 109.1515 104.9585 109.2663 107.3701 111.6981 109.2074 113.9663 105.0357 120.4845 122.8139 116.6818 121.7683 117.6016 120.6274 119.8516 120.1283 120.0047 119.9984 119.9358 120.065 109.945 111.7302 112.1162 107.6034 107.6628 107.5866 109.9446 112.1254 111.7167 107.6682 107.6042 107.5855 119.1788 123.9322 116.5526 119.1799 122.0147 118.8027 119.9952 120.0532 119.9346 119.9964 120.0184 119.9852 120.0052 119.996 119.998</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="146">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">3 3 4 4 19 19 3 3 4 4 7 7 13 13 11 11 20 20 21 21 14 14 14 21 21 21 14 14 14 20 20 20 15 15 10 10 1 1 12 12 1 1 8 8 7 7 17 17 7 7 9 9 8 8 18 18 8 8 10 10 6 6 9 9 2 2 10 10 2 2 16 16 2 2 15 15 5 5 22 22 5 5 16 16 6 6 13 13 8 8 35 35 9 9 36 36 1 1 29 29 1 1 28 28 5 5 5 37 37 37 38 38 38 5 5 5 39 39 39 40 40 40 14 14 41 41 17 17 43 43 19 19 51 51 19 19 52 52 28 28 53 53 29 29 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">7 7 7 7 7 7 19 19 19 19 19 19 11 11 13 13 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 10 10 15 15 8 8 8 8 12 12 12 12 9 9 9 9 17 17 17 17 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 23 23 23 23 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">8 12 8 12 8 12 28 29 28 29 28 29 10 12 15 16 16 22 16 22 26 37 38 26 37 38 27 39 40 27 39 40 9 11 13 23 9 17 9 17 11 33 11 33 10 18 10 18 24 35 24 35 6 11 6 11 25 36 25 36 2 12 2 12 7 33 7 33 6 23 6 23 14 34 14 34 13 34 13 34 23 41 23 41 22 42 22 42 25 43 25 43 24 44 24 44 30 51 30 51 31 52 31 52 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 15 42 15 42 18 44 18 44 32 53 32 53 32 54 32 54 31 55 31 55 30 55 30 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">176.14 -3.8575 45.6562 -134.3412 -70.0021 110.0005 -153.9875 26.0775 -24.1831 155.8819 90.0034 -89.9315 0.0053 -179.9993 -0.0082 179.9884 0.0083 -179.9974 -179.9964 -0.0021 89.0102 -38.1886 -152.7558 -90.9853 141.8159 27.2487 89.0 -152.6735 -38.0273 -91.0046 27.322 141.9682 -179.9999 0.011 -0.0145 -179.9937 -179.9937 0.0089 0.0036 -179.9938 179.9986 -0.2085 0.0011 179.7941 -0.0019 179.992 179.9956 -0.0106 -179.9946 -6.9187 0.008 173.0839 -179.9937 -0.0044 0.0128 -179.998 0.0139 -179.916 -179.9925 0.0777 -0.0065 179.9984 -179.9956 0.0092 179.997 0.1962 -0.0076 -179.8084 0.0137 179.9934 -179.9829 -0.0032 179.9998 1.4053 -0.0037 -178.5982 -179.9954 -1.4771 0.0101 178.5285 179.9959 -1.6762 -0.0097 178.3183 179.984 0.575 0.0037 -179.4054 -0.0081 178.5661 -173.8279 4.7463 -0.0143 -179.6659 179.9175 0.266 -179.9221 6.976 0.0111 -173.0908 179.9353 0.5366 0.002 -179.3967 177.7487 58.3446 -62.5235 -56.3604 -175.7645 63.3674 60.6602 -58.7439 -179.612 177.8099 -62.4497 58.4138 60.6375 -179.6221 -58.7586 -56.4593 63.2811 -175.8554 0.0029 179.3943 -178.4244 0.967 0.0112 179.6623 -178.5649 1.0862 -0.0131 -178.5117 173.5909 -4.9077 -0.0132 -179.9294 179.405 -0.5113 0.0021 -179.6702 178.5025 -1.1698 0.0111 179.6834 179.9274 -0.4003</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">316</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 29403 NPrTT= 150071 LenC2= 22003 LenP2D= 65758.</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= 374 RedAO= T EigKep= 1.47D-04 NBF= 374</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</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 10 out of a maximum of 316</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="306">3.08986 3.08464 3.68730 3.58072 2.64240 2.64524 2.58763 2.81873 2.82081 2.60907 2.55941 2.71132 2.62594 2.74614 2.70626 2.74955 2.68681 2.70883 2.65959 2.07203 2.75220 2.61639 2.71968 2.76171 2.72270 2.06154 2.64443 2.06581 2.65007 2.06580 2.65204 2.65422 2.91901 2.08518 2.08599 2.91740 2.08612 2.08383 2.61031 2.06272 2.06648 2.69278 2.06784 2.06834 2.08599 2.08630 2.08532 2.08612 2.08574 2.08644 2.67297 2.06902 2.67232 2.06887 2.67396 2.06817 2.67499 2.06830 2.06901 2.14065 1.79573 1.88252 1.89150 1.89393 1.83625 2.07848 2.12973 2.14156 2.01190 2.06199 2.14790 1.95869 2.17593 2.04235 2.16425 2.07656 2.08570 2.08598 2.11146 2.09369 2.11887 2.07053 2.09790 2.04586 2.13941 2.05141 2.10053 2.13096 2.06144 2.06456 2.15715 2.11708 2.10576 2.06033 2.14765 2.10515 2.03038 2.08089 2.06779 2.13428 2.09772 2.08338 2.10070 2.09879 2.06861 2.11576 2.05639 2.05280 2.17170 1.96907 1.90833 1.86579 1.93986 1.91791 1.85817 1.96873 1.86259 1.91301 1.91791 1.94121 1.85534 2.12352 2.08894 2.07061 2.11409 2.04972 2.11937 2.10478 2.08942 2.08891 2.10212 2.09174 2.08924 1.91193 1.94200 1.95239 1.88189 1.88775 1.88570 1.91303 1.95027 1.94329 1.88860 1.88127 1.88523 2.04685 2.11064 2.12481 2.04677 2.11346 2.12235 2.09736 2.08751 2.09823 2.09704 2.08814 2.09788 2.10613 2.08836 2.08854 2.96966 -0.13425 0.67912 -2.42480 -1.34399 1.83528 -2.58080 0.49133 -0.22664 2.84550 1.79481 -1.41624 -0.00664 3.14158 0.00728 -3.12538 -0.06907 3.06887 3.06987 -0.07537 1.52028 -0.64786 -2.65275 -1.61884 2.49620 0.49131 1.53156 -2.64382 -0.64161 -1.61252 0.49529 2.49749 -3.11871 0.00765 -0.00694 3.13081 3.13260 -0.01625 -0.05141 3.08293 3.13497 0.01814 0.03177 -3.08506 0.03252 -3.11930 -3.10220 0.02917 3.12353 -0.07445 -0.02546 3.05975 3.12864 0.00186 -0.00257 -3.12935 -0.01063 3.13744 3.12058 -0.01454 -0.00096 3.13365 3.12560 -0.02298 -3.14124 -0.02487 0.00714 3.12351 -0.00052 -3.13842 3.13164 -0.00626 3.13587 0.01615 0.00373 -3.11598 3.13844 -0.02590 0.00040 3.11925 -3.13984 -0.01456 -0.00178 3.12350 -3.13328 0.01260 0.00472 -3.13259 0.00318 3.13170 -3.08147 0.04706 -0.01198 -3.13944 3.12296 -0.00450 3.09827 0.00108 0.03130 -3.06588 -3.10192 0.00291 -0.03481 3.07002 3.11258 1.03343 -1.07758 -1.01988 -3.09904 1.07314 1.03239 -1.04676 3.12542 3.10440 -1.08532 1.02450 1.02847 3.12194 -1.05142 -1.02114 1.07233 -3.10103 -0.00094 3.13620 -3.12639 0.01075 0.01600 -3.13971 -3.11253 0.01495 -0.00581 -3.13341 3.09099 -0.03661 0.01283 3.13759 -3.09180 0.03295 -0.01412 -3.13678 3.11339 -0.00927 0.01047 3.13313 -3.11419 0.00847</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000149 0.000020 0.008110 0.001390</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.793964e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 7 19 11 13 14 20 21 10 15 8 12 9 17 10 18 11 12 33 15 16 16 22 23 34 24 35 25 36 28 29 26 37 38 27 39 40 23 41 42 25 43 44 45 46 47 48 49 50 30 51 31 52 32 53 32 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.6353 1.6325 1.9516 1.8949 1.3982 1.3998 1.3692 1.4916 1.4927 1.3807 1.3543 1.4348 1.3896 1.4533 1.4321 1.455 1.4218 1.4335 1.4074 1.0965 1.4565 1.3845 1.4392 1.4615 1.4408 1.091 1.3994 1.0932 1.4024 1.0932 1.4035 1.4046 1.5447 1.1035 1.1039 1.5438 1.104 1.1027 1.3813 1.0916 1.0936 1.425 1.0943 1.0945 1.1039 1.1041 1.1035 1.1039 1.1038 1.1041 1.4145 1.0949 1.4142 1.0948 1.415 1.0944 1.4156 1.0945 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">3 3 3 4 4 7 11 14 14 20 10 1 1 8 7 7 9 8 8 10 6 6 9 2 2 10 7 7 11 2 2 15 5 5 16 6 6 13 13 13 14 8 8 24 9 9 25 1 1 28 5 5 5 26 26 37 5 5 5 27 27 39 14 14 23 15 15 22 17 17 25 18 18 24 20 20 20 45 45 46 21 21 21 48 48 49 19 19 30 19 19 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">4 7 19 7 19 19 13 20 21 21 15 8 12 12 9 17 17 10 18 18 9 11 11 10 12 12 11 33 33 15 16 16 16 22 22 13 23 23 14 34 34 24 35 35 25 36 36 28 29 29 26 37 38 37 38 38 27 39 40 39 40 40 23 41 41 22 42 42 25 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 30 51 51 31 52 52 32 53 53 32 54 54 31 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">122.6567 102.877 107.8524 108.3779 108.516 105.2178 119.0924 122.0296 122.7046 115.2656 118.1427 123.0734 112.2128 124.6757 117.0149 124.0096 118.9742 119.4986 119.5198 120.9789 119.9584 121.3963 118.64 120.2037 117.2221 122.573 117.538 120.3507 122.0954 118.105 118.2926 123.6004 121.3012 120.6592 118.0393 123.0572 120.6207 116.3218 119.2318 118.4818 122.274 120.1919 119.3622 120.3657 120.2512 118.5267 121.2209 117.823 117.6209 124.4253 112.8217 109.3369 106.9032 111.1459 109.888 106.4638 112.8021 106.7226 109.6062 109.8887 111.2207 106.3003 121.6725 119.6832 118.6377 121.1333 117.4316 121.4346 120.5956 119.7106 119.6895 120.4431 119.8423 119.7097 109.5457 111.2652 111.8685 107.8236 108.1589 108.0426 109.6087 111.7454 111.3405 108.2081 107.7878 108.0152 117.2781 120.9369 121.7333 117.2746 121.0849 121.6061 120.1691 119.6051 120.2209 120.1512 119.6402 120.2017 120.6716 119.6559 119.6636</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="145">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">3 3 4 4 19 19 3 3 4 4 7 7 13 13 11 11 20 20 21 21 14 14 14 21 21 21 14 14 14 20 20 20 15 15 10 10 1 1 12 12 1 1 8 8 7 7 17 17 7 7 9 9 8 8 18 18 8 8 10 10 6 6 9 9 2 2 10 10 2 2 16 16 2 2 15 15 5 5 22 22 5 5 16 16 6 6 13 13 8 8 35 35 9 9 36 36 1 1 29 29 1 1 28 28 5 5 5 37 37 37 38 38 38 5 5 5 39 39 39 40 40 40 14 14 41 41 17 17 43 43 19 19 51 51 19 19 52 52 28 28 53 53 29 29 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">7 7 7 7 7 7 19 19 19 19 19 19 11 11 13 13 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 10 10 15 15 8 8 8 8 12 12 12 12 9 9 9 9 17 17 17 17 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 23 23 23 23 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">8 12 8 12 8 12 28 29 28 29 28 29 10 12 15 16 16 22 16 22 26 37 38 26 37 38 27 39 40 27 39 40 9 11 13 23 9 17 9 17 11 33 11 33 10 18 10 18 24 35 24 35 6 11 6 11 25 36 25 36 2 12 2 12 7 33 7 33 6 23 6 23 14 34 14 34 13 34 13 34 23 41 23 41 22 42 22 42 25 43 25 43 24 44 24 44 30 51 30 51 31 52 31 52 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 15 42 15 42 18 44 18 44 32 53 32 53 32 54 32 54 31 55 31 55 30 55 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">170.1409 -7.7066 38.9002 -138.9473 -77.0234 105.1292 -148.0317 27.9979 -13.1445 162.8851 102.6841 -81.2863 -0.3952 179.9911 0.4412 -179.0561 -3.9632 175.8235 175.8776 -4.3356 87.0907 -37.1348 -152.0043 -92.7612 143.0133 28.1438 87.7413 -151.4857 -36.7696 -92.4079 28.3651 143.0812 -178.6925 0.4496 -0.399 179.3825 179.478 -0.9367 -2.9453 176.64 179.626 1.0435 1.8193 -176.7632 1.8659 -178.7236 -177.7411 1.6694 178.9677 -4.2764 -1.4547 175.3013 179.2675 0.1018 -0.1342 -179.2999 -0.6097 179.7662 178.7918 -0.8322 -0.0582 179.5341 179.0949 -1.3127 -179.9878 -1.4318 0.4083 178.9644 -0.0459 -179.8361 179.4227 -0.3675 179.682 0.9381 0.2144 -178.5296 179.8249 -1.4809 0.0327 178.727 -179.9076 -0.8525 -0.1141 178.941 -179.5187 0.729 0.2769 -179.4754 0.1787 179.4303 -176.5444 2.7072 -0.6852 -179.8744 178.9285 -0.2607 177.5263 0.0983 1.7917 -175.6363 -177.7292 0.1685 -1.9867 175.911 178.3167 59.1926 -61.7599 -58.4572 -177.5813 61.4662 59.128 -59.9961 179.0515 177.8545 -62.1973 58.6873 58.9063 178.8545 -60.2609 -58.5232 61.425 -177.6904 -0.0501 179.6922 -179.1148 0.6276 0.9174 -179.8923 -178.3343 0.856 -0.3348 -179.5328 177.0714 -2.1266 0.7247 179.7677 -177.1613 1.8817 -0.8103 -179.7224 178.3828 -0.5294 0.6076 179.5197 -178.43</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.5347"
                                 y3="1.1100"
                                 z3="-1.3654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.4152"
                                 y3="0.8979"
                                 z3="-0.5434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.0929"
                                 y3="2.4375"
                                 z3="-1.7573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.2738"
                                 y3="0.2782"
                                 z3="-2.2996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.1179"
                                 y3="0.8529"
                                 z3="0.1952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.4007"
                                 y3="-1.8631"
                                 z3="0.2091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.1283"
                                 y3="0.1671"
                                 z3="-0.8905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1995"
                                 y3="-1.1865"
                                 z3="-0.5314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.0184"
                                 y3="-1.8793"
                                 z3="-0.1598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.2198"
                                 y3="-1.1868"
                                 z3="-0.1581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2512"
                                 y3="0.1668"
                                 z3="-0.5232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.9111"
                                 y3="0.8413"
                                 z3="-0.8870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.5812"
                                 y3="0.2442"
                                 z3="-0.1847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.0010"
                                 y3="0.2192"
                                 z3="0.1959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.5091"
                                 y3="-1.1901"
                                 z3="0.1961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.7470"
                                 y3="0.8993"
                                 z3="-0.1836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.4326"
                                 y3="-1.8593"
                                 z3="-0.5376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.1336"
                                 y3="-3.2412"
                                 z3="0.1946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.5416"
                                 y3="1.3553"
                                 z3="0.0679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.1967"
                                 y3="2.2869"
                                 z3="-0.1847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.3896"
                                 y3="0.1853"
                                 z3="0.5741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9410"
                                 y3="-1.2044"
                                 z3="0.5758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.7768"
                                 y3="-1.8571"
                                 z3="0.5743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.5155"
                                 y3="-3.2042"
                                 z3="-0.1828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.3673"
                                 y3="-3.8947"
                                 z3="0.1831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.4094"
                                 y3="2.3965"
                                 z3="-1.6793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.5943"
                                 y3="0.3121"
                                 z3="2.0685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.5254"
                                 y3="0.4298"
                                 z3="0.3674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.3249"
                                 y3="2.4671"
                                 z3="0.8623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.3185"
                                 y3="0.6223"
                                 z3="1.4987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.1181"
                                 y3="2.6598"
                                 z3="1.9934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.1148"
                                 y3="1.7373"
                                 z3="2.3116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.8328"
                                 y3="1.8901"
                                 z3="-1.1582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.7251"
                                 y3="1.9355"
                                 z3="-0.4949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3536"
                                 y3="-1.4534"
                                 z3="-0.9011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.2571"
                                 y3="-3.8167"
                                 z3="0.4857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.3380"
                                 y3="2.8520"
                                 z3="0.1857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.0628"
                                 y3="2.7153"
                                 z3="0.3344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.2014"
                                 y3="0.7074"
                                 z3="0.0531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.4315"
                                 y3="-0.8427"
                                 z3="0.2060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.8112"
                                 y3="-1.7641"
                                 z3="0.8911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.7285"
                                 y3="-2.9019"
                                 z3="0.8628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.4717"
                                 y3="-3.7184"
                                 z3="-0.2143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.4271"
                                 y3="-4.9445"
                                 z3="0.4550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.5092"
                                 y3="3.4484"
                                 z3="-1.9662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.3204"
                                 y3="1.8781"
                                 z3="-1.9985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.5730"
                                 y3="1.9753"
                                 z3="-2.2467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.5483"
                                 y3="-0.1426"
                                 z3="2.3547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.8037"
                                 y3="-0.1886"
                                 z3="2.6370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.6180"
                                 y3="1.3603"
                                 z3="2.3870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.7987"
                                 y3="-0.3908"
                                 z3="-0.2801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.5484"
                                 y3="3.1920"
                                 z3="0.6383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.1109"
                                 y3="-0.0825"
                                 z3="1.7339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.9590"
                                 y3="3.5272"
                                 z3="2.6272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.7358"
                                 y3="1.8900"
                                 z3="3.1894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 23 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.35479999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23N2O3S/c1-3-28(4-2)18-14-15-22-23(16-18)31-24-17-25(32(29,30)19-10-6-5-7-11-19)20-12-8-9-13-21(20)26(24)27-22/h5-17H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,32,30,31,24,25,28,29,17,18,22,23,16,12,14,19,8,9,15,13,11,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1/rA:55SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s8;s6s9;s2s10;s7s11;s2;s5;s6s13;s13s14;s8;s9;s1;s5;s5;s14;s15s22;s17;s18s24;s20;s21;s19;s19;s28;s29;s30s31;s12;s16;s17;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2696629 0.0579647 0.0529827</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="258">-0.26245 -0.20291 -0.17264 -0.16250 -0.14745 -0.14328 -0.12826 -0.11565 -0.07915 -0.06848 -0.06314 -0.05748 -0.04349 -0.03998 -0.02914 -0.02541 -0.02451 -0.02143 -0.01739 -0.01367 -0.00964 -0.00216 0.00404 0.00669 0.02027 0.02563 0.02741 0.03162 0.03271 0.04324 0.04664 0.04873 0.05036 0.05342 0.05614 0.05703 0.06047 0.06237 0.06575 0.06815 0.07364 0.07481 0.07839 0.07934 0.08275 0.09112 0.10049 0.10695 0.11116 0.11381 0.11672 0.12055 0.12680 0.13054 0.13618 0.14102 0.14427 0.14489 0.15305 0.15737 0.16124 0.16341 0.16552 0.17113 0.17951 0.18216 0.18436 0.18481 0.19178 0.19391 0.19734 0.20409 0.20690 0.20966 0.21268 0.21642 0.22012 0.22766 0.22957 0.23382 0.24466 0.24507 0.24592 0.25179 0.25806 0.25907 0.26066 0.26657 0.27137 0.27737 0.27791 0.27997 0.28486 0.28700 0.28972 0.29489 0.29733 0.29821 0.30117 0.30404 0.30724 0.31354 0.31816 0.32337 0.32503 0.32568 0.32746 0.33797 0.34019 0.34245 0.34850 0.35272 0.35670 0.36652 0.37116 0.37419 0.38040 0.38357 0.39562 0.39626 0.40912 0.41125 0.41934 0.42566 0.43697 0.44473 0.46271 0.46831 0.47860 0.48692 0.49486 0.49861 0.50790 0.51047 0.51673 0.52349 0.52961 0.53552 0.53966 0.54567 0.55453 0.56168 0.56665 0.57929 0.58439 0.59232 0.59471 0.60552 0.61489 0.61715 0.62827 0.63848 0.65479 0.66746 0.67538 0.68405 0.70837 0.71765 0.72450 0.74388 0.74548 0.75345 0.76566 0.76956 0.78105 0.78577 0.80369 0.81105 0.82172 0.82955 0.83828 0.84494 0.85271 0.85905 0.87187 0.87277 0.88145 0.88583 0.88748 0.90223 0.90916 0.91125 0.92499 0.93049 0.94227 0.95448 0.96574 0.98923 0.99048 0.99614 1.00301 1.00949 1.01470 1.02595 1.02752 1.03643 1.04568 1.05435 1.05646 1.07334 1.09121 1.10234 1.10637 1.11823 1.12517 1.14712 1.18202 1.18379 1.20616 1.24062 1.25421 1.31183 1.33201 1.33498 1.36777 1.37341 1.41936 1.43625 1.47320 1.48479 1.58677 1.67152 5.01797 5.06551 5.19641 7.44402 22.13461 22.19390 22.21999 22.36333 22.38263 22.38755 22.40276 22.43967 22.46177 22.46567 22.47235 22.48385 22.49433 22.50331 22.51416 22.52421 22.56373 22.57871 22.59560 22.60833 22.61781 22.63738 22.65009 22.68341 22.71207 22.72899 31.39561 31.44751 41.40098 41.45162 41.47527 191.73632</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                                 y3="-1.889264"
                                 z3="0.638163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.505568"
                                 y3="-3.513613"
                                 z3="-0.28661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.316587"
                                 y3="-4.163566"
                                 z3="0.154324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.3614"
                                 y3="2.658675"
                                 z3="-1.609592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.813662"
                                 y3="0.266047"
                                 z3="2.026413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.819949"
                                 y3="0.699314"
                                 z3="0.348207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.191643"
                                 y3="2.487293"
                                 z3="0.916546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.563378"
                                 y3="1.025644"
                                 z3="1.506494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.948708"
                                 y3="2.793037"
                                 z3="2.071188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.12381"
                                 y3="2.060671"
                                 z3="2.365452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.96198"
                                 y3="1.75143"
                                 z3="-1.215394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.706946"
                                 y3="1.902243"
                                 z3="-0.485793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.38704"
                                 y3="-1.681285"
                                 z3="-1.038831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.180704"
                                 y3="-3.952481"
                                 z3="0.534428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.353885"
                                 y3="2.882261"
                                 z3="0.331632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.116112"
                                 y3="2.779926"
                                 z3="0.435019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.251221"
                                 y3="0.842909"
                                 z3="-0.032117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.496046"
                                 y3="-0.747634"
                                 z3="0.101975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.86459"
                                 y3="-1.676183"
                                 z3="0.93271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.736224"
                                 y3="-2.939267"
                                 z3="0.94248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.439378"
                                 y3="-4.079965"
                                 z3="-0.354967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.348592"
                                 y3="-5.221031"
                                 z3="0.434948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.435793"
                                 y3="3.747166"
                                 z3="-1.77744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.267385"
                                 y3="2.189061"
                                 z3="-2.031011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.48891"
                                 y3="2.282934"
                                 z3="-2.171156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.807572"
                                 y3="-0.187383"
                                 z3="2.185213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.073685"
                                 y3="-0.31371"
                                 z3="2.604851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.840933"
                                 y3="1.290735"
                                 z3="2.436737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.160825"
                                 y3="-0.064099"
                                 z3="-0.358761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.304989"
                                 y3="3.067655"
                                 z3="0.641497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.487174"
                                 y3="0.481819"
                                 z3="1.727053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.629728"
                                 y3="3.609021"
                                 z3="2.72721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.708195"
                                 y3="2.309332"
                                 z3="3.257327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 23 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.35479999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23N2O3S/c1-3-28(4-2)18-14-15-22-23(16-18)31-24-17-25(32(29,30)19-10-6-5-7-11-19)20-12-8-9-13-21(20)26(24)27-22/h5-17H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,32,30,31,24,25,28,29,17,18,22,23,16,12,14,19,8,9,15,13,11,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1/rA:55SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s8;s6s9;s2s10;s7s11;s2;s5;s6s13;s13s14;s8;s9;s1;s5;s5;s14;s15s22;s17;s18s24;s20;s21;s19;s19;s28;s29;s30s31;s12;s16;s17;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2414482 0.0563185 0.0508901</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= 345 345 345 345 345 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 29403 NPrTT= 150071 LenC2= 21699 LenP2D= 64399.</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= 374 RedAO= T EigKep= 1.69D-04 NBF= 374</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</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= 344 344 344 344 344 MxSgAt= 55 MxSgA2= 55.</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">-1734.74916941579</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1734.85008898331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100919567521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1734.88677008312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036681099808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.57339849041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.313371592708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.30203960518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.728641114771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1733.07646393649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.225575668694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.24075003929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.164286102803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.46038135205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219631312760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.47834514116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017963789110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49050067318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012155532021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49177484054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001274167358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49192362711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148786573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49197581950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052192389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49198421794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008398441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49198869825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004480306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49198785052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000847727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49198595606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001894465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49171468056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000271275499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49175444837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039767818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49175193658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002511796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49175465733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002720752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49175478339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49175478820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49175478920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49175478930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49175478926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.49175478935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</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">-1735.49175479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.731042804788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.047828498677e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.789351789018e+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=      442776 IEndB=      442776 NGot=   939524096 MDV=   939238211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939238211 LenY=   939097894</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">-6.43849955e+00 -3.64317499e-01 2.37341187e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.000114955 -0.026259948 0.101363959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013590377 0.006226462 0.000246751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066084426 0.162374793 -0.050190692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.093466167 -0.103551859 -0.120746900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058149707 0.033859861 -0.000313280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047954156 -0.018796616 -0.001961420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059204912 0.001777924 0.019008473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017227711 -0.001475282 -0.004807187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002045764 -0.014696623 0.004712983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027424819 -0.013623985 0.007886026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015840698 -0.001114680 -0.003479219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007282025 0.009081040 -0.003752402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015724297 -0.038486026 0.008966129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.080886658 -0.034459304 -0.003343552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045916635 0.017362878 0.001928286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044073709 0.009140561 0.003049173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013210594 -0.029723858 0.002061559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007421358 -0.013203320 0.004881786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008267872 -0.005987708 0.026480698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015691533 -0.001706824 0.007399091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006426072 0.013168542 -0.006834976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020006766 0.025070482 -0.002290903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050328202 -0.003741142 -0.006753804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013808028 0.008735774 -0.003999285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017463165 -0.010026876 0.006584398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002265262 0.006234898 -0.011259757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004654258 -0.004821178 0.010906135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018317055 -0.009599924 -0.000327226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011233139 0.015065111 0.006240010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008375548 -0.004514836 0.003042408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717917 0.008724480 0.006520652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006202532 0.001025930 0.010768319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003678295 0.006369135 -0.002650559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003574927 0.006148368 -0.001307569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004102564 0.013537863 -0.005774833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005953857 0.002486676 0.000053535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006188107 -0.000352088 0.000289625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004677287 0.000773543 0.003302466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002988112 0.003522670 -0.003326491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003118326 -0.004778048 -0.000202430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008807101 0.001855093 0.000765394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004647957 -0.005830383 0.000793327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005337048 -0.001717528 -0.000437109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084490 -0.005592254 0.001571101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000937458 0.005476571 -0.002340034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004746480 -0.002217947 -0.000803058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004699336 -0.001955798 -0.002993353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005251916 -0.001946897 0.002350865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004281706 -0.003146481 0.002976498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483632 0.005163321 0.000877126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002740837 -0.005032411 -0.008028696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004462612 0.003169148 -0.005506471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003877539 -0.003937039 0.000631508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000899206 0.005060169 0.002705412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003418306 0.000885567 0.005067512</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.162374793</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026431691</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">-1735.59818156502</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59820847832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026913300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59820418122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004297096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59820870073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004519506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59820879937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59820884259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59820885381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59820885491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59820885492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59820885507</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">-1735.59820886</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.728001151141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.029795304151e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.701486828033e+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=      442776 IEndB=      442776 NGot=   939524096 MDV=   939238211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939238211 LenY=   939097894</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="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string" dictRef="x:label" size="374">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="374">-88.381903 -18.981037 -18.850108 -18.849794 -14.187184 -14.158342 -10.127634 -10.125848 -10.112333 -10.097033 -10.090966 -10.076279 -10.065214 -10.064604 -10.056259 -10.054737 -10.052456 -10.050398 -10.049497 -10.046566 -10.044501 -10.021821 -10.020062 -10.019897 -10.018405 -10.017016 -10.015812 -10.008117 -10.007480 -10.006283 -10.006163 -10.005521 -7.973703 -5.993582 -5.991710 -5.990748 -1.168108 -1.055063 -1.024613 -1.014188 -0.965271 -0.939065 -0.911059 -0.886050 -0.880182 -0.847111 -0.844142 -0.826325 -0.815351 -0.801926 -0.797167 -0.782003 -0.781037 -0.763839 -0.742261 -0.725974 -0.715188 -0.702568 -0.691383 -0.682955 -0.661594 -0.656407 -0.651330 -0.632895 -0.623861 -0.608459 -0.598606 -0.596811 -0.585571 -0.571562 -0.561262 -0.559116 -0.546930 -0.540806 -0.536308 -0.523716 -0.519428 -0.518242 -0.517415 -0.512022 -0.511223 -0.502824 -0.500906 -0.493392 -0.490443 -0.485592 -0.482489 -0.479619 -0.478440 -0.475502 -0.473474 -0.468537 -0.460189 -0.453166 -0.447791 -0.440436 -0.431684 -0.431241 -0.428114 -0.425525 -0.420587 -0.420134 -0.416056 -0.407002 -0.397785 -0.374639 -0.354755 -0.349652 -0.340707 -0.336670 -0.335879 -0.330840 -0.325112 -0.323972 -0.321265 -0.316773 -0.269695 -0.204154 -0.177756 -0.169132 -0.166047 -0.159683 -0.151288 -0.139240 -0.124973 -0.101062 -0.086466 -0.083092 -0.076440 -0.067274 -0.049047 -0.039961 -0.038567 -0.020123 -0.018746 -0.012952 -0.005672 -0.002739 0.000144 0.002729 0.007112 0.018923 0.020810 0.023373 0.031094 0.035044 0.037449 0.041626 0.045732 0.047185 0.051468 0.052009 0.055382 0.058115 0.059096 0.063140 0.066375 0.068572 0.073994 0.079511 0.084012 0.087356 0.094398 0.098088 0.101019 0.110721 0.113878 0.116744 0.121820 0.125100 0.130042 0.135192 0.137057 0.139468 0.146073 0.153453 0.156734 0.160328 0.161259 0.164415 0.168432 0.173616 0.178794 0.181409 0.185401 0.187452 0.191520 0.197571 0.200953 0.201936 0.203682 0.208687 0.211690 0.215317 0.218365 0.226973 0.230852 0.236354 0.240575 0.245308 0.247163 0.248639 0.251756 0.257404 0.259066 0.260597 0.266637 0.269439 0.269482 0.276280 0.277884 0.282707 0.283018 0.284896 0.290258 0.295541 0.296336 0.303612 0.305512 0.309172 0.313259 0.318239 0.320776 0.322705 0.326181 0.329716 0.335083 0.338508 0.340062 0.342955 0.358106 0.360836 0.363722 0.377077 0.378829 0.383373 0.392259 0.395649 0.400226 0.413551 0.423178 0.425480 0.441493 0.457173 0.468933 0.471567 0.475189 0.485392 0.492136 0.492768 0.497866 0.502158 0.505937 0.514260 0.519148 0.520924 0.527850 0.533412 0.551987 0.556320 0.571406 0.582952 0.589062 0.593523 0.594734 0.603568 0.610500 0.628067 0.636863 0.653002 0.676963 0.692329 0.694862 0.699118 0.708116 0.717092 0.733719 0.744133 0.752151 0.760038 0.767863 0.772548 0.780074 0.791798 0.806680 0.822388 0.831465 0.838767 0.850879 0.853700 0.860000 0.868049 0.870939 0.881227 0.887403 0.891717 0.901532 0.906342 0.911424 0.920134 0.935460 0.939706 0.946298 0.966805 0.973270 0.981323 0.994295 0.998301 1.003840 1.009112 1.021400 1.036184 1.039471 1.046975 1.048541 1.061848 1.074441 1.078758 1.093750 1.110912 1.114668 1.144358 1.149431 1.180493 1.189918 1.215684 1.241259 1.282444 1.291096 1.334154 1.357574 1.369163 1.386333 1.396705 1.409005 1.465076 1.489134 1.653882 4.988435 5.034387 5.111047 7.388757 22.121595 22.180549 22.194333 22.353558 22.388171 22.398716 22.408026 22.436196 22.444351 22.452354 22.454915 22.470389 22.481352 22.495801 22.505874 22.521363 22.536224 22.555526 22.571675 22.587542 22.595625 22.608442 22.637336 22.652768 22.670967 22.684204 31.393875 31.436262 41.353792 41.375908 41.394370 191.649710</array>
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                  </module>
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:jobdatetime.end">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">S O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C 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="55">0.860075 -0.220548 -0.510628 -0.499627 -0.127808 0.062858 -0.406783 0.605731 0.318533 -0.187222 0.303270 -0.428125 0.319320 0.505736 0.000900 -0.508576 -0.391489 -0.387284 -0.008455 -0.406198 -0.403555 -0.323821 -0.342269 -0.240767 -0.216094 -0.641270 -0.639686 -0.264663 -0.237876 -0.207602 -0.201638 -0.208301 0.340822 0.289977 0.287434 0.292804 0.243721 0.255167 0.255205 0.242451 0.265586 0.287104 0.256815 0.257372 0.250857 0.232172 0.238917 0.250924 0.234053 0.232326 0.283251 0.276939 0.255066 0.252429 0.252473</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.33007542e+00 -4.33528688e-01 2.44803951e+00</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">14.9490</scalar>
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                  <bond atomRefs2="a32 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.35479999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H23N2O3S/c1-3-28(4-2)18-14-15-22-23(16-18)31-24-17-25(32(29,30)19-10-6-5-7-11-19)20-12-8-9-13-21(20)26(24)27-22/h5-17H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,32,30,31,24,25,28,29,17,18,22,23,16,12,14,19,8,9,15,13,11,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1/rA:55SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s8;s6s9;s2s10;s7s11;s2;s5;s6s13;s13s14;s8;s9;s1;s5;s5;s14;s15s22;s17;s18s24;s20;s21;s19;s19;s28;s29;s30s31;s12;s16;s17;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000165082</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H23N2O3S)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.67918"
                        y3="1.05886"
                        z3="-1.47684"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.39076"
                        y3="0.7596"
                        z3="-0.5115"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.97281"
                        y3="2.44768"
                        z3="-1.97317"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.61704"
                        y3="0.14897"
                        z3="-2.45535"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-6.17106"
                        y3="0.91969"
                        z3="0.21742"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.36584"
                        y3="-1.98836"
                        z3="0.26761"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.15861"
                        y3="-0.02158"
                        z3="-0.90305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.26718"
                        y3="-1.41388"
                        z3="-0.5739"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.05177"
                        y3="-2.08881"
                        z3="-0.1504"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.20271"
                        y3="-1.35249"
                        z3="-0.11868"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.20035"
                        y3="0.02614"
                        z3="-0.51153"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.97179"
                        y3="0.70121"
                        z3="-0.9004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.58012"
                        y3="0.12672"
                        z3="-0.13162"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.98793"
                        y3="0.23056"
                        z3="0.22331"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.51719"
                        y3="-1.27526"
                        z3="0.25795"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.75229"
                        y3="0.86311"
                        z3="-0.15667"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.48628"
                        y3="-2.16175"
                        z3="-0.64776"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.10382"
                        y3="-3.46194"
                        z3="0.21467"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.64874"
                        y3="1.43414"
                        z3="0.10741"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.23646"
                        y3="2.37652"
                        z3="-0.09605"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.48243"
                        y3="0.2733"
                        z3="0.51854"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.94595"
                        y3="-1.17465"
                        z3="0.62272"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.76393"
                        y3="-1.88926"
                        z3="0.63816"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.50557"
                        y3="-3.51361"
                        z3="-0.28661"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.31659"
                        y3="-4.16357"
                        z3="0.15432"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.3614"
                        y3="2.65868"
                        z3="-1.60959"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.81366"
                        y3="0.26605"
                        z3="2.02641"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.81995"
                        y3="0.69931"
                        z3="0.34821"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.19164"
                        y3="2.48729"
                        z3="0.91655"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.56338"
                        y3="1.02564"
                        z3="1.50649"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.94871"
                        y3="2.79304"
                        z3="2.07119"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.12381"
                        y3="2.06067"
                        z3="2.36545"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.96198"
                        y3="1.75143"
                        z3="-1.21539"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.70695"
                        y3="1.90224"
                        z3="-0.48579"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.38704"
                        y3="-1.68129"
                        z3="-1.03883"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.1807"
                        y3="-3.95248"
                        z3="0.53443"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.35389"
                        y3="2.88226"
                        z3="0.33163"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.11611"
                        y3="2.77993"
                        z3="0.43502"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.25122"
                        y3="0.84291"
                        z3="-0.03212"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.49605"
                        y3="-0.74763"
                        z3="0.10198"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.86459"
                        y3="-1.67618"
                        z3="0.93271"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.73622"
                        y3="-2.93927"
                        z3="0.94248"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.43938"
                        y3="-4.07996"
                        z3="-0.35497"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.34859"
                        y3="-5.22103"
                        z3="0.43495"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.43579"
                        y3="3.74717"
                        z3="-1.77744"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.26738"
                        y3="2.18906"
                        z3="-2.03101"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.48891"
                        y3="2.28293"
                        z3="-2.17116"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.80757"
                        y3="-0.18738"
                        z3="2.18521"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.07369"
                        y3="-0.31371"
                        z3="2.60485"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.84093"
                        y3="1.29074"
                        z3="2.43674"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.16082"
                        y3="-0.0641"
                        z3="-0.35876"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.30499"
                        y3="3.06766"
                        z3="0.6415"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.48717"
                        y3="0.48182"
                        z3="1.72705"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.62973"
                        y3="3.60902"
                        z3="2.72721"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.70819"
                        y3="2.30933"
                        z3="3.25733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
               </bondArray>
               <formula concise="C 26 H 23 N 2 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">420.35479999999967</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H23N2O3S/c1-3-28(4-2)18-14-15-22-23(16-18)31-24-17-25(32(29,30)19-10-6-5-7-11-19)20-12-8-9-13-21(20)26(24)27-22/h5-17H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,32,30,31,24,25,28,29,17,18,22,23,16,12,14,19,8,9,15,13,11,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1/rA:55SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s8;s6s9;s2s10;s7s11;s2;s5;s6s13;s13s14;s8;s9;s1;s5;s5;s14;s15s22;s17;s18s24;s20;s21;s19;s19;s28;s29;s30s31;s12;s16;s17;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3078.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=000165082-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">000165082</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="55">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="55">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000180 0.000047 0.072608 0.017958</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.090200e-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">3132.8668675767</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">374</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">872</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">374</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">116</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C26H23N2O3S(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.699614"
                                 y3="-1.030699"
                                 z3="-1.303131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.390869"
                                 y3="-0.684221"
                                 z3="-0.470874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.997213"
                                 y3="-2.424496"
                                 z3="-1.791085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.667233"
                                 y3="-0.144729"
                                 z3="-2.274586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.188776"
                                 y3="-0.803101"
                                 z3="0.140882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.368301"
                                 y3="2.077671"
                                 z3="0.257378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.171953"
                                 y3="0.06904"
                                 z3="-0.787813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.28094"
                                 y3="1.466617"
                                 z3="-0.482001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.059567"
                                 y3="2.156351"
                                 z3="-0.101711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.199876"
                                 y3="1.427993"
                                 z3="-0.08775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.196293"
                                 y3="0.042245"
                                 z3="-0.454708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.980962"
                                 y3="-0.646731"
                                 z3="-0.801459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.585379"
                                 y3="-0.037497"
                                 z3="-0.132752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.001898"
                                 y3="-0.120805"
                                 z3="0.163606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.523468"
                                 y3="1.371154"
                                 z3="0.232132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.761118"
                                 y3="-0.767463"
                                 z3="-0.173461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.506126"
                                 y3="2.205944"
                                 z3="-0.539186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.111035"
                                 y3="3.535765"
                                 z3="0.238947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.626991"
                                 y3="-1.381789"
                                 z3="0.311623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.255394"
                                 y3="-2.265153"
                                 z3="-0.146973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.503201"
                                 y3="-0.143641"
                                 z3="0.396976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.961144"
                                 y3="1.29138"
                                 z3="0.537735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.77546"
                                 y3="1.999347"
                                 z3="0.5695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.524814"
                                 y3="3.564208"
                                 z3="-0.202866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.32927"
                                 y3="4.229145"
                                 z3="0.195971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.344293"
                                 y3="-2.574909"
                                 z3="-1.657667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.871895"
                                 y3="-0.106216"
                                 z3="1.895677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.796379"
                                 y3="-0.649328"
                                 z3="0.56799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.143308"
                                 y3="-2.416936"
                                 z3="1.128501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.508636"
                                 y3="-0.958158"
                                 z3="1.750411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.869415"
                                 y3="-2.705332"
                                 z3="2.307238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.041345"
                                 y3="-1.974353"
                                 z3="2.617185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.972477"
                                 y3="-1.702596"
                                 z3="-1.097018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.714046"
                                 y3="-1.812831"
                                 z3="-0.481965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.413359"
                                 y3="1.713056"
                                 z3="-0.898554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.183297"
                                 y3="4.037519"
                                 z3="0.526292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.38693"
                                 y3="-2.767857"
                                 z3="0.312017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.150517"
                                 y3="-2.653461"
                                 z3="0.369291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.261545"
                                 y3="-0.719042"
                                 z3="-0.162086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.500068"
                                 y3="0.869363"
                                 z3="-0.038717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.884098"
                                 y3="1.803919"
                                 z3="0.815227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.74882"
                                 y3="3.054694"
                                 z3="0.854836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.463545"
                                 y3="4.123795"
                                 z3="-0.258323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.360844"
                                 y3="5.291484"
                                 z3="0.457593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.421247"
                                 y3="-3.665909"
                                 z3="-1.807053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.236544"
                                 y3="-2.108072"
                                 z3="-2.110317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.455744"
                                 y3="-2.21479"
                                 z3="-2.204081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.866617"
                                 y3="0.355824"
                                 z3="2.021061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.142986"
                                 y3="0.480015"
                                 z3="2.481594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.915769"
                                 y3="-1.122857"
                                 z3="2.324175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.159529"
                                 y3="0.098723"
                                 z3="-0.14429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.260197"
                                 y3="-2.99724"
                                 z3="0.842161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.430008"
                                 y3="-0.415619"
                                 z3="1.983898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.529097"
                                 y3="-3.507024"
                                 z3="2.970123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.60174"
                                 y3="-2.209608"
                                 z3="3.527895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 23 N 2 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">420.35479999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H23N2O3S/c1-3-28(4-2)18-14-15-22-23(16-18)31-24-17-25(32(29,30)19-10-6-5-7-11-19)20-12-8-9-13-21(20)26(24)27-22/h5-17H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,32,30,31,24,25,28,29,17,18,22,23,16,12,14,19,8,9,15,13,11,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,29.1,30.1/rA:55SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s8;s6s9;s2s10;s7s11;s2;s5;s6s13;s13s14;s8;s9;s1;s5;s5;s14;s15s22;s17;s18s24;s20;s21;s19;s19;s28;s29;s30s31;s12;s16;s17;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2414482 0.0563185 0.0508901</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= 29403 NPrTT= 150071 LenC2= 21699 LenP2D= 64399.</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= 374 RedAO= T EigKep= 1.69D-04 NBF= 374</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</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= 344 344 344 344 344 MxSgAt= 55 MxSgA2= 55.</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">-1734.82493902896</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1734.66664187797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.158297150998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.47664215465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.189999723311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1734.88180063894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.405158484287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.39439110587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.512590466929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.50069616550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106305059631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.53448805031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033791884807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59149872435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057010674044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59606049974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004561775390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59787280882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001812309078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59809459712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221788297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59813669255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042095429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59814351877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006826222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59813309386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010424910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59769342235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000439671507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59818818695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000494764598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59815514979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033037162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59815995629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004806505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59821115746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051201169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59821191471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000757250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59821193694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59821194149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59821194304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59821194324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1735.59821194322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1735.59821194</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.728001170525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.029795315061e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.701486900567e+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=      443392 IEndB=      443392 NGot=   939524096 MDV=   939237595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939237595 LenY=   939097278</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 939523168 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= 600000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.99D-14 1.00D-09 XBig12= 7.80D+03 7.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.99D-14 1.00D-09 XBig12= 2.65D+03 6.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.99D-14 1.00D-09 XBig12= 6.76D+00 2.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.99D-14 1.00D-09 XBig12= 3.73D-03 3.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 2.99D-14 1.00D-09 XBig12= 8.93D-07 4.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.99D-14 1.00D-09 XBig12= 8.92D-11 8.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.99D-14 1.00D-09 XBig12= 1.59D-14 9.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.83D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 807 with 168 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 454.28 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">797.635 -88.201 350.875 9.601 5.949 214.343</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2080.701 -386.515 813.500 122.949 22.754 409.888</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">PT13161.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-11T16:41:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-88.38190 -18.98104 -18.85011 -18.84980 -14.18719 -14.15834 -10.12763 -10.12585 -10.11233 -10.09703 -10.09096 -10.07628 -10.06521 -10.06461 -10.05626 -10.05474 -10.05246 -10.05040 -10.04950 -10.04657 -10.04450 -10.02182 -10.02006 -10.01990 -10.01841 -10.01702 -10.01581 -10.00812 -10.00748 -10.00628 -10.00616 -10.00552 -7.97370 -5.99358 -5.99171 -5.99075 -1.16811 -1.05506 -1.02461 -1.01419 -0.96527 -0.93906 -0.91106 -0.88605 -0.88018 -0.84711 -0.84414 -0.82633 -0.81535 -0.80193 -0.79717 -0.78200 -0.78104 -0.76384 -0.74226 -0.72597 -0.71519 -0.70257 -0.69138 -0.68295 -0.66159 -0.65641 -0.65133 -0.63289 -0.62386 -0.60846 -0.59861 -0.59681 -0.58557 -0.57156 -0.56126 -0.55911 -0.54693 -0.54081 -0.53631 -0.52372 -0.51943 -0.51824 -0.51741 -0.51202 -0.51122 -0.50282 -0.50091 -0.49339 -0.49044 -0.48559 -0.48249 -0.47962 -0.47844 -0.47550 -0.47347 -0.46854 -0.46019 -0.45317 -0.44779 -0.44044 -0.43168 -0.43124 -0.42811 -0.42552 -0.42059 -0.42013 -0.41606 -0.40700 -0.39778 -0.37464 -0.35475 -0.34965 -0.34071 -0.33667 -0.33588 -0.33084 -0.32511 -0.32397 -0.32127 -0.31677</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="258">-0.26969 -0.20415 -0.17775 -0.16913 -0.16605 -0.15968 -0.15129 -0.13924 -0.12497 -0.10106 -0.08646 -0.08309 -0.07643 -0.06727 -0.04904 -0.03996 -0.03857 -0.02011 -0.01874 -0.01295 -0.00567 -0.00273 0.00014 0.00273 0.00711 0.01892 0.02081 0.02337 0.03109 0.03504 0.03745 0.04163 0.04573 0.04718 0.05147 0.05201 0.05538 0.05811 0.05910 0.06314 0.06638 0.06857 0.07400 0.07951 0.08401 0.08736 0.09440 0.09809 0.10101 0.11073 0.11388 0.11675 0.12182 0.12511 0.13005 0.13519 0.13706 0.13947 0.14607 0.15346 0.15673 0.16033 0.16126 0.16442 0.16843 0.17361 0.17879 0.18142 0.18540 0.18744 0.19152 0.19756 0.20095 0.20194 0.20368 0.20868 0.21169 0.21532 0.21836 0.22698 0.23085 0.23635 0.24058 0.24532 0.24716 0.24863 0.25176 0.25740 0.25907 0.26060 0.26664 0.26944 0.26948 0.27628 0.27788 0.28271 0.28303 0.28490 0.29025 0.29553 0.29634 0.30362 0.30551 0.30918 0.31326 0.31824 0.32078 0.32271 0.32618 0.32973 0.33508 0.33851 0.34006 0.34296 0.35811 0.36085 0.36373 0.37707 0.37883 0.38337 0.39226 0.39565 0.40023 0.41356 0.42319 0.42548 0.44150 0.45716 0.46894 0.47155 0.47519 0.48539 0.49214 0.49278 0.49787 0.50217 0.50594 0.51426 0.51915 0.52093 0.52786 0.53340 0.55199 0.55633 0.57142 0.58294 0.58906 0.59352 0.59473 0.60356 0.61050 0.62807 0.63687 0.65301 0.67697 0.69233 0.69485 0.69912 0.70811 0.71709 0.73372 0.74414 0.75215 0.76004 0.76787 0.77255 0.78006 0.79180 0.80668 0.82239 0.83146 0.83877 0.85088 0.85370 0.86000 0.86805 0.87094 0.88122 0.88741 0.89171 0.90153 0.90634 0.91142 0.92013 0.93547 0.93971 0.94629 0.96680 0.97327 0.98132 0.99430 0.99829 1.00384 1.00911 1.02140 1.03619 1.03945 1.04698 1.04854 1.06184 1.07443 1.07875 1.09375 1.11091 1.11466 1.14438 1.14943 1.18049 1.18992 1.21568 1.24128 1.28244 1.29110 1.33416 1.35759 1.36917 1.38633 1.39670 1.40900 1.46510 1.48913 1.65389 4.98843 5.03440 5.11105 7.38876 22.12160 22.18055 22.19433 22.35356 22.38817 22.39872 22.40802 22.43620 22.44435 22.45235 22.45491 22.47039 22.48135 22.49580 22.50587 22.52136 22.53622 22.55553 22.57167 22.58754 22.59563 22.60844 22.63734 22.65277 22.67097 22.68420 31.39387 31.43626 41.35379 41.37591 41.39437 191.64971</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">S O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C 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="55">0.860051 -0.220558 -0.510620 -0.499624 -0.127931 0.062829 -0.406644 0.605673 0.318531 -0.187168 0.303221 -0.428153 0.319392 0.505853 0.000871 -0.508542 -0.391517 -0.387262 -0.008472 -0.406213 -0.403491 -0.323886 -0.342302 -0.240783 -0.216085 -0.641244 -0.639686 -0.264667 -0.237866 -0.207604 -0.201637 -0.208297 0.340826 0.289984 0.287440 0.292796 0.243729 0.255174 0.255200 0.242438 0.265570 0.287104 0.256824 0.257366 0.250855 0.232164 0.238915 0.250924 0.234045 0.232331 0.283258 0.276927 0.255065 0.252427 0.252471</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.860051 -0.220558 -0.510620 -0.499624 -0.127931 0.062829 -0.406644 0.605673 0.318531 -0.187168 0.303221 -0.087327 0.319392 0.505853 0.000871 -0.218557 -0.104077 -0.094465 -0.008472 0.092690 0.094146 -0.058317 -0.055198 0.016041 0.041281 0.080689 0.077614 0.018590 0.039061 0.047461 0.050790 0.044174</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.40301167e+00 6.55208202e-01 2.42072802e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.97634709e+02 -8.82008698e+01 3.50875329e+02 9.60067228e+00 5.94947477e+00 2.14342919e+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">-5.3214 -0.0011 -0.0009 0.0004 1.8357 6.0193 22.0284 24.1844 30.4678</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">20.9142 23.8994 30.4395 39.1770 43.9999 63.8105 71.1917 87.8135 93.8466 105.1841 118.2471 145.0897 151.7031 156.0436 173.8843 178.8972 188.2275 205.4199 213.8345 219.1194 229.3345 242.3033 248.0311 287.4126 292.1560 320.4541 341.7539 346.9957 364.4957 380.9274 402.8565 405.9841 418.4046 430.6783 438.5992 448.8799 466.6147 493.0802 501.0786 520.3690 523.6235 527.6216 548.9758 568.3139 580.7847 601.6902 620.9228 633.8025 641.1562 657.0808 681.9642 687.2451 703.0509 712.7906 745.9578 759.3685 764.6658 781.4371 790.3356 792.7326 796.8618 800.8902 822.6175 835.0121 847.9990 856.3250 861.2161 882.6834 919.5212 921.7975 924.7837 934.8965 936.0784 938.3076 976.6597 981.3503 983.1522 985.2849 990.3193 1006.6611 1007.8052 1011.4494 1017.5950 1039.6730 1047.6630 1064.7546 1070.3045 1080.8333 1086.9777 1091.8852 1116.4779 1153.4147 1156.7289 1173.9169 1178.6201 1179.1235 1180.6972 1188.0257 1200.6957 1234.8351 1253.6887 1273.9238 1282.2598 1288.3130 1305.3211 1332.9837 1333.4905 1339.5378 1357.0514 1377.4354 1381.7468 1385.3429 1398.5181 1399.6013 1402.4773 1426.8129 1433.3498 1438.8351 1445.6481 1453.1761 1468.7138 1470.0018 1474.3259 1480.3852 1482.0301 1499.6280 1505.5880 1515.2457 1535.5557 1538.4185 1545.5169 1572.4988 1576.9523 1603.5400 1608.9142 1646.1661 2996.9156 2997.2531 3023.7024 3028.8304 3072.0297 3076.6783 3099.8887 3100.5016 3102.3397 3103.8602 3133.1757 3145.8237 3151.0568 3152.0917 3159.3757 3162.4999 3169.0977 3171.7491 3173.4942 3180.3230 3182.8200 3193.0971 3195.9472</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">5.3665 4.2920 4.5980 4.5885 4.3985 4.0860 3.8910 4.2295 3.8916 4.5283 4.2687 5.1283 5.2122 5.0387 5.4563 3.9085 2.3587 4.3719 1.2120 4.0401 1.6821 7.5018 7.7817 4.5229 4.2005 3.5600 6.6760 4.9748 5.2921 8.1301 2.8265 5.6931 3.8563 4.2414 3.6203 4.1970 4.8455 5.1752 5.0550 4.2649 4.3800 4.4011 4.5275 4.6201 8.4732 6.4898 4.0876 3.7487 5.7181 6.8092 6.5577 2.4107 4.0944 5.7259 3.7027 5.4742 1.4672 5.4776 1.4266 1.1755 1.7949 3.3573 1.5901 2.1572 1.2913 1.5832 3.3044 4.3750 1.8059 2.4713 3.9160 1.4461 2.0874 2.5826 5.8304 1.3264 1.4740 3.2158 1.5488 4.3872 2.6798 1.3596 1.3869 2.1452 2.0461 2.5658 1.8502 1.6013 2.9594 1.8292 2.8226 1.7726 1.5012 1.7926 1.7576 1.2039 1.1354 1.1819 2.2493 2.8600 1.6085 1.2377 1.3455 1.7393 1.3051 1.4082 1.4666 1.7524 2.9362 3.3306 3.3641 8.0140 1.1950 1.8088 1.9607 2.6505 6.6952 2.2612 3.2709 2.0239 1.0538 1.0445 1.5587 1.1462 1.6163 1.1731 2.4770 1.6213 3.9733 6.1658 4.3158 5.8236 7.2589 6.9004 5.9862 7.4390 1.0360 1.0361 1.0605 1.0610 1.1033 1.1025 1.1008 1.1000 1.1020 1.1023 1.0921 1.0862 1.0877 1.0881 1.0926 1.0906 1.0970 1.0895 1.0956 1.1017 1.1004 1.0943 1.0939</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0014 0.0014 0.0025 0.0041 0.0050 0.0098 0.0116 0.0192 0.0202 0.0295 0.0352 0.0636 0.0707 0.0723 0.0972 0.0737 0.0492 0.1087 0.0327 0.1143 0.0521 0.2595 0.2821 0.2201 0.2112 0.2154 0.4594 0.3529 0.4143 0.6951 0.2703 0.5529 0.3978 0.4635 0.4103 0.4983 0.6216 0.7413 0.7478 0.6804 0.7076 0.7219 0.8039 0.8792 1.6839 1.3843 0.9285 0.8872 1.3849 1.7321 1.7969 0.6708 1.1924 1.7140 1.2140 1.8598 0.5055 1.9708 0.5250 0.4352 0.6715 1.2688 0.6340 0.8862 0.5471 0.6840 1.4440 2.0083 0.8996 1.2372 1.9732 0.7447 1.0777 1.3396 3.2767 0.7526 0.8394 1.8393 0.8949 2.6194 1.6036 0.8195 0.8462 1.3662 1.3232 1.7139 1.2488 1.1021 2.0601 1.2849 2.0730 1.3895 1.1834 1.4555 1.4385 0.9862 0.9326 0.9828 1.9106 2.5694 1.4896 1.1835 1.3034 1.7009 1.3102 1.4743 1.5365 1.8526 3.1858 3.7232 3.7842 9.0618 1.3771 2.0876 2.2722 3.1792 8.1044 2.7581 4.0275 2.5181 1.3393 1.3299 1.9961 1.4800 2.0916 1.5543 3.3081 2.1932 5.5200 8.5979 6.0738 8.4844 10.6356 10.4540 9.1299 11.8771 5.4825 5.4839 5.7128 5.7350 6.1347 6.1489 6.2325 6.2305 6.2490 6.2569 6.3164 6.3332 6.3629 6.3697 6.4255 6.4267 6.4911 6.4575 6.5007 6.5652 6.5677 6.5740 6.5832</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="159">0.6576 0.5535 0.9586 0.0501 0.4044 0.9402 0.0324 1.0389 0.4694 2.0235 0.6835 2.1213 0.8109 1.4756 0.4415 9.5739 1.1368 0.8033 1.2217 3.0922 0.0779 3.2417 3.9739 0.7149 1.3504 1.5217 3.7416 3.4842 1.5745 10.2039 0.0679 52.0400 1.8882 1.7257 9.4471 33.4515 45.6901 24.7937 110.5287 22.8355 20.8149 24.9471 10.6543 14.5723 19.6096 0.1151 0.3043 3.6743 8.3933 7.5662 44.6596 38.6342 3.7610 2.6982 2.4659 3.3724 79.4194 19.3026 4.2031 7.9362 79.3114 42.4773 25.4099 8.8386 0.5624 48.8327 6.4092 25.0172 8.9190 4.9853 53.5197 5.7980 11.7554 2.9838 6.1267 0.9871 0.7918 3.0245 2.7893 0.8530 38.8922 0.9306 0.3361 7.8644 37.4309 12.1149 98.3549 2.3498 12.6622 17.1142 13.0985 3.3375 11.2138 114.2438 14.5633 4.8254 7.6196 4.2700 33.2359 183.8501 58.4704 11.4576 2.2373 1.7706 5.9617 85.8046 128.3954 17.0373 164.9958 11.8424 210.0652 13.2220 1.4284 116.1701 173.3584 24.2908 275.3037 24.9159 67.8696 12.2055 12.3605 18.9589 44.2594 6.5686 22.9953 32.8820 155.3795 152.1192 86.8176 31.7867 11.8542 20.9885 421.6452 2.3371 12.6242 343.4188 13.8016 14.8731 26.6205 32.6516 0.9453 1.3795 16.6902 29.2733 1.9219 60.7912 38.4437 0.6265 4.1358 3.7878 0.4309 4.3767 1.6716 0.5181 2.0086 17.6691 14.1100 1.6223 2.5180</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="55">16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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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</module>
