<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286036</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.0032"
                        y3="2.91157"
                        z3="-0.59259"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.68727"
                        y3="-2.88916"
                        z3="-2.88506"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.67192"
                        y3="-2.91698"
                        z3="-2.86138"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.17954"
                        y3="-1.67389"
                        z3="1.54278"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.16769"
                        y3="-1.69351"
                        z3="1.56127"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.00378"
                        y3="4.01511"
                        z3="0.35523"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.00547"
                        y3="3.16179"
                        z3="-2.02089"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.71586"
                        y3="-0.56925"
                        z3="0.6743"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.70815"
                        y3="-0.58338"
                        z3="0.68807"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.40922"
                        y3="-0.66802"
                        z3="-1.86918"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.39983"
                        y3="-0.68842"
                        z3="-1.85429"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.93278"
                        y3="-0.8979"
                        z3="2.11998"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.00793"
                        y3="-0.1632"
                        z3="0.02266"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.92377"
                        y3="-0.90691"
                        z3="2.1351"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.00175"
                        y3="-0.18473"
                        z3="0.0349"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.62334"
                        y3="0.31942"
                        z3="0.40025"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61913"
                        y3="0.30855"
                        z3="0.41051"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.94746"
                        y3="-2.05458"
                        z3="2.1846"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.9907"
                        y3="-1.33876"
                        z3="0.15288"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.93417"
                        y3="-2.06706"
                        z3="2.20451"/>
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                        id="a21"
                        x3="-6.9802"
                        y3="-1.36334"
                        z3="0.1700"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.36902"
                        y3="1.90312"
                        z3="-0.21986"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.37128"
                        y3="1.89887"
                        z3="-0.2160"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.98155"
                        y3="0.22164"
                        z3="-0.87429"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.9765"
                        y3="0.20767"
                        z3="-0.86335"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.09126"
                        y3="1.21924"
                        z3="1.34165"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.09119"
                        y3="1.21481"
                        z3="1.34801"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.8722"
                        y3="1.03021"
                        z3="-1.18105"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.87041"
                        y3="1.0195"
                        z3="-1.17338"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.97917"
                        y3="2.00215"
                        z3="1.03283"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.98227"
                        y3="2.00097"
                        z3="1.03605"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.99873"
                        y3="-1.66587"
                        z3="-2.18598"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.98715"
                        y3="-1.68878"
                        z3="-2.16722"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.96639"
                        y3="-1.21501"
                        z3="2.56746"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.31337"
                        y3="-0.03291"
                        z3="2.70597"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.43837"
                        y3="0.74621"
                        z3="0.4983"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.83671"
                        y3="0.07979"
                        z3="-1.04664"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.30751"
                        y3="-0.04096"
                        z3="2.71758"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.95617"
                        y3="-1.21859"
                        z3="2.58376"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.83144"
                        y3="0.05449"
                        z3="-1.0354"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.43551"
                        y3="0.72504"
                        z3="0.50682"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.27017"
                        y3="-2.26556"
                        z3="3.2195"/>
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                        y3="-2.97133"
                        z3="1.70795"/>
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                        x3="6.64163"
                        y3="-2.23337"
                        z3="-0.39513"/>
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                        x3="8.01128"
                        y3="-1.06521"
                        z3="-0.16949"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.53898"
                        y3="-2.98429"
                        z3="1.73155"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.25602"
                        y3="-2.27501"
                        z3="3.24029"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.0018"
                        y3="-1.09484"
                        z3="-0.15337"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.6279"
                        y3="-2.25889"
                        z3="-0.3744"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.56272"
                        y3="1.32818"
                        z3="2.31861"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.56345"
                        y3="1.32613"
                        z3="2.32432"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.41871"
                        y3="0.96824"
                        z3="-2.17955"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.41634"
                        y3="0.95479"
                        z3="-2.1714"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.59792"
                        y3="2.71654"
                        z3="1.77388"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.60416"
                        y3="2.72027"
                        z3="1.77401"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C22H22N4O4S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">480.4547999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22N4O4S3/c27-33(28,17-1-3-21(19(13-17)23-15-31)25-5-9-29-10-6-25)18-2-4-22(20(14-18)24-16-32)26-7-11-30-12-8-26/h1-4,13-14H,5-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,27,12,13,14,15,18,19,20,21,28,29,32,33,22,23,24,25,16,17,10,11,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1,31.1,32.1/rA:55SS1S1OOO1O1NNN2N2CCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;s8;s8;s9;s9;s8;s9;s4s12;s4s13;s5s14;s5s15;s1;s1;s10s16;s11s17;s16;s17;s22s24;s23s25;s22s26;s23s27;s2s10;s3s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;s29;s30;s31;/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-10305.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=000286036.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286036</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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 1 2 3 4 4 5 5 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">6 7 22 23 32 33 18 19 20 21 12 13 16 14 15 17 24 32 25 33 18 34 35 19 36 37 20 38 39 21 40 41 24 26 25 27 42 43 44 45 46 47 48 49 28 30 29 31 28 29 30 50 31 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4547 1.4501 1.7432 1.7433 1.5682 1.5682 1.4404 1.4422 1.4404 1.4422 1.4984 1.503 1.4347 1.4983 1.503 1.4348 1.4015 1.2015 1.4015 1.2015 1.54 1.1112 1.1119 1.5378 1.1129 1.1099 1.54 1.1119 1.1112 1.5378 1.1099 1.1129 1.4304 1.4068 1.4303 1.4068 1.1044 1.1051 1.1057 1.1047 1.1051 1.1044 1.1047 1.1057 1.3925 1.3969 1.3925 1.3969 1.4066 1.4066 1.3947 1.0902 1.3947 1.0902 1.0984 1.0984 1.0977 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">6 6 6 7 7 22 18 20 12 12 13 14 14 15 24 25 8 8 8 18 18 34 8 8 8 19 19 36 9 9 9 20 20 38 9 9 9 21 21 40 8 8 24 9 9 25 4 4 4 12 12 42 4 4 4 13 13 44 5 5 5 14 14 46 5 5 5 15 15 48 1 1 28 1 1 29 10 10 16 11 11 17 16 16 30 17 17 31 22 22 24 23 23 25 22 22 26 23 23 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 4 5 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">7 22 23 22 23 23 19 21 13 16 16 15 17 17 32 33 18 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 21 40 41 40 41 41 24 26 26 25 27 27 12 42 43 42 43 43 13 44 45 44 45 45 14 46 47 46 47 47 15 48 49 48 49 49 28 30 30 29 31 31 16 28 28 17 29 29 30 50 50 31 51 51 24 52 52 25 53 53 26 54 54 27 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">120.7218 107.4485 107.4351 108.1592 108.1677 103.6215 112.2617 112.2617 110.6785 115.4928 113.8578 110.6781 115.4858 113.8487 149.7796 149.7874 107.4945 108.9803 112.7923 109.9852 109.6721 107.9059 107.8282 111.5906 110.1359 109.9563 110.3376 107.0095 107.4941 112.7931 108.9782 109.672 109.9874 107.9056 107.8281 110.1325 111.5926 110.3384 109.9561 107.0104 118.0036 123.8059 118.0548 118.0001 123.808 118.0567 110.2653 102.5965 109.291 112.0447 111.7991 110.4463 110.0561 109.3297 102.5805 112.0117 112.1122 110.328 110.2647 109.291 102.5961 111.7996 112.0449 110.4466 110.0566 102.5804 109.3294 112.1121 112.0118 110.3281 119.9666 119.6403 120.372 119.9757 119.6309 120.3722 122.6174 116.7922 120.5903 122.6217 116.7886 120.5896 120.8294 120.0011 119.1542 120.8287 120.0006 119.1555 119.6567 120.9078 119.4343 119.6563 120.9134 119.4292 120.4685 119.9901 119.5264 120.4684 119.9868 119.5298</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">2 3 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">32 33 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">10 11 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">3 2 3 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.5128</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.3954</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.2719</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">168.7673</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">6 6 7 7 23 23 6 6 7 7 22 22 19 19 19 18 18 18 21 21 21 20 20 20 13 13 13 16 16 16 12 12 12 16 16 16 12 12 13 13 15 15 15 17 17 17 14 14 14 17 17 17 14 14 15 15 32 32 33 33 8 8 8 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 8 8 26 26 8 8 24 24 9 9 27 27 9 9 25 25 1 1 30 30 1 1 28 28 1 1 31 31 1 1 29 29 10 10 16 16 11 11 17 17 16 16 50 50 17 17 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">22 22 22 22 22 22 23 23 23 23 23 23 18 18 18 19 19 19 20 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 24 24 25 25 18 18 18 18 18 18 18 18 18 19 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 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 29 29 29 29 31 31 31 31 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">28 30 28 30 28 30 29 31 29 31 29 31 12 42 43 13 44 45 14 46 47 15 48 49 18 34 35 18 34 35 19 36 37 19 36 37 24 26 24 26 20 38 39 20 38 39 21 40 41 21 40 41 25 27 25 27 16 28 17 29 4 42 43 4 42 43 4 42 43 4 44 45 4 44 45 4 44 45 5 46 47 5 46 47 5 46 47 5 48 49 5 48 49 5 48 49 10 28 10 28 30 50 30 50 11 29 11 29 31 51 31 51 24 52 24 52 26 54 26 54 25 53 25 53 27 55 27 55 22 52 22 52 23 53 23 53 22 54 22 54 23 55 23 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">-159.8069 18.5261 -27.9962 150.3368 86.6567 -95.0103 160.1201 -18.2141 28.313 -150.0212 -86.3338 95.3319 -60.1232 -179.6264 63.1506 59.8384 -63.5897 179.3141 60.1237 -63.1502 179.6266 -59.8375 -179.3133 63.5906 -59.6054 -178.7729 61.4124 169.177 50.0095 -69.8052 59.6511 -61.2024 -179.9 -168.2864 70.8601 -47.8375 -152.6117 23.0639 77.6977 -106.6267 59.6072 -61.4106 178.776 -169.195 69.7872 -50.0262 -59.6512 179.9009 61.2032 168.3047 47.8569 -70.8408 152.5839 -23.1001 -77.7418 106.5742 21.5949 -158.2702 -21.3246 158.5271 58.4486 172.0469 -63.3517 176.9706 -69.4311 55.1703 -64.5104 49.0879 173.6894 -58.0618 63.7862 -171.5534 63.809 -174.3431 -49.6827 -178.3839 -56.5359 68.1244 -58.4505 63.3496 -172.0481 64.5091 -173.6908 -49.0885 -176.9711 -55.1709 69.4314 58.0607 171.5524 -63.7872 178.379 -68.1293 56.5312 -63.8124 49.6793 174.3398 -2.3372 177.5229 -178.266 1.5941 -176.3556 5.0773 -0.6821 -179.2491 2.3152 -177.531 178.2519 -1.5943 176.3642 -5.0665 0.6825 179.2518 179.8588 0.2571 1.5381 -178.0635 -178.9596 -0.3753 -0.6335 177.9508 -179.855 -0.251 -1.5332 178.0707 178.9562 0.368 0.6287 -177.9595 177.8355 -2.557 -2.0325 177.575 -177.8248 2.5654 2.0301 -177.5798 0.2113 -178.3796 178.7903 0.1994 -0.2092 178.3854 -178.7905 -0.1958</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 32385 NPrTT= 162352 LenC2= 23273 LenP2D= 67868.</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= 398 RedAO= T EigKep= 3.97D-04 NBF= 398</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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 16 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">3.09755 3.09664 3.56884 3.56891 3.07973 3.07972 2.77566 2.78511 2.77566 2.78513 2.80062 2.81975 2.65847 2.80063 2.81974 2.65854 2.60223 2.28250 2.60222 2.28250 2.91423 2.08699 2.10476 2.90429 2.10289 2.07757 2.91424 2.10477 2.08700 2.90428 2.07760 2.10289 2.73724 2.69674 2.73718 2.69669 2.08326 2.10004 2.09831 2.08187 2.10003 2.08326 2.08187 2.09831 2.64204 2.65345 2.64203 2.65346 2.67965 2.67964 2.65868 2.06642 2.65871 2.06643 2.06856 2.06856 2.06873 2.06873 2.16482 1.85477 1.85491 1.85691 1.85664 1.85647 1.91474 1.91471 1.94726 2.08577 2.10900 1.94731 2.08574 2.10855 3.05446 3.05412 1.90654 1.91082 1.94257 1.89929 1.90846 1.89566 1.92177 1.89946 1.93420 1.90155 1.92536 1.88058 1.90649 1.94259 1.91078 1.90839 1.89940 1.89569 1.92177 1.93413 1.89952 1.92528 1.90163 1.88059 2.11014 2.11949 2.05279 2.10992 2.11964 2.05286 1.94938 1.84437 1.91804 1.93000 1.90791 1.91329 1.92850 1.92138 1.84249 1.92027 1.93630 1.91359 1.94936 1.91804 1.84439 1.90793 1.92998 1.91328 1.92852 1.84252 1.92133 1.93634 1.92020 1.91363 2.06450 2.07012 2.14725 2.06431 2.07026 2.14729 2.10711 2.07218 2.10269 2.10697 2.07232 2.10271 2.12932 2.07886 2.07402 2.12924 2.07887 2.07408 2.07191 2.11217 2.09911 2.07185 2.11208 2.09925 2.06149 2.09896 2.12125 2.06149 2.09903 2.12118 3.14677 3.14663 3.14936 3.13367 -2.71231 0.37593 -0.37501 2.71323 1.59939 -1.59556 2.70960 -0.37834 0.37239 -2.71555 -1.60220 1.59305 -1.03176 -3.13142 1.08884 1.02620 -1.09837 3.12087 1.03188 -1.08875 3.13151 -1.02624 -3.12098 1.09823 -0.97057 -3.04876 1.13851 2.71231 0.63412 -1.46179 0.98602 -1.09717 3.12106 -2.70506 1.49494 -0.57001 -2.76482 0.33352 0.96881 -2.21604 0.97056 -1.13841 3.04883 -2.71322 1.46099 -0.63496 -0.98594 -3.12085 1.09738 2.70590 0.57100 -1.49396 2.76522 -0.33322 -0.96922 2.21552 0.48185 -2.60728 -0.48279 2.60669 0.99879 3.04753 -1.12766 3.08412 -1.15033 0.95766 -1.13096 0.91777 3.02577 -1.00375 1.12148 -3.04111 1.07816 -3.07979 -0.95919 3.13918 -1.01878 1.10182 -0.99888 1.12759 -3.04761 1.13082 -3.02590 -0.91791 -3.08419 -0.95773 1.15026 1.00368 3.04111 -1.12145 -3.13938 -1.10196 1.01867 -1.07835 0.95907 3.07970 0.05631 -3.13867 -3.04363 0.04458 -3.12160 0.06840 -0.02190 -3.11508 -0.05617 3.13844 3.04388 -0.04469 3.12199 -0.06805 0.02219 3.11532 3.11260 -0.03048 0.02688 -3.11620 -3.08980 -0.00576 -0.00425 3.07979 -3.11208 0.03075 -0.02667 3.11616 3.08944 0.00537 0.00422 -3.07985 3.04217 -0.09795 -0.04709 3.09597 -3.04265 0.09771 0.04696 -3.09586 0.00202 -3.08125 3.09533 0.01207 -0.00224 3.08106 -3.09551 -0.01221</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">0.000203 0.000035 0.006443 0.001434</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">-1.357592e-06</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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 1 2 3 4 4 5 5 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">6 7 22 23 32 33 18 19 20 21 12 13 16 14 15 17 24 32 25 33 18 34 35 19 36 37 20 38 39 21 40 41 24 26 25 27 42 43 44 45 46 47 48 49 28 30 29 31 28 29 30 50 31 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.6388 1.6385 1.8888 1.8889 1.6298 1.6298 1.4687 1.4738 1.4687 1.4738 1.482 1.4922 1.4067 1.482 1.4922 1.4068 1.377 1.2078 1.377 1.2078 1.5421 1.1044 1.1138 1.5368 1.1128 1.0994 1.5421 1.1138 1.1044 1.5368 1.0994 1.1128 1.4485 1.427 1.4485 1.427 1.1024 1.1113 1.1104 1.1017 1.1113 1.1024 1.1017 1.1104 1.398 1.4041 1.398 1.4041 1.418 1.418 1.4069 1.0935 1.4069 1.0935 1.0946 1.0946 1.0947 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">6 6 6 7 7 22 18 20 12 12 13 14 14 15 24 25 8 8 8 18 18 34 8 8 8 19 19 36 9 9 9 20 20 38 9 9 9 21 21 40 8 8 24 9 9 25 4 4 4 12 12 42 4 4 4 13 13 44 5 5 5 14 14 46 5 5 5 15 15 48 1 1 28 1 1 29 10 10 16 11 11 17 16 16 30 17 17 31 22 22 24 23 23 25 22 22 26 23 23 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 4 5 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">7 22 23 22 23 23 19 21 13 16 16 15 17 17 32 33 18 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 21 40 41 40 41 41 24 26 26 25 27 27 12 42 43 42 43 43 13 44 45 44 45 45 14 46 47 46 47 47 15 48 49 48 49 49 28 30 30 29 31 31 16 28 28 17 29 29 30 50 50 31 51 51 24 52 52 25 53 53 26 54 54 27 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">124.0251 106.277 106.2842 106.4013 106.3862 106.3447 109.7043 109.7021 111.5557 119.5026 120.8397 111.5567 119.4982 120.8098 174.9595 174.937 109.237 109.4856 111.3042 108.8141 109.3515 108.6083 110.1049 108.8335 110.8293 108.9605 110.3007 107.7481 109.2339 111.3053 109.4828 109.3472 108.8208 108.6109 110.104 110.8247 108.8379 110.2963 108.9656 107.7487 120.9044 121.4379 117.6128 120.8912 121.4464 117.6177 111.6901 105.6687 109.8929 110.5813 109.3218 109.6258 110.4964 110.0812 105.5531 110.0352 110.9428 109.6455 111.6886 109.893 105.6701 109.3238 110.5799 109.625 110.4977 105.5552 110.0777 110.9443 110.0315 109.6481 118.2838 118.6032 123.0381 118.2729 118.6106 123.0408 120.7295 118.7226 120.4786 120.7263 118.7263 120.4789 122.0013 119.1098 118.8327 121.9966 119.1112 118.8357 118.7042 121.0239 120.2718 118.7007 121.0187 120.2805 118.1113 120.2698 121.5347 118.1114 120.2734 121.531</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-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 =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A101 A102 A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">2 3 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">32 33 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">10 11 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">3 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.216</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3615</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.493</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">6 6 7 7 23 23 6 6 7 7 22 22 19 19 19 18 18 18 21 21 21 20 20 20 13 13 13 16 16 16 12 12 12 16 16 16 12 12 13 13 15 15 15 17 17 17 14 14 14 17 17 17 14 14 15 15 32 32 33 33 8 8 8 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 8 8 26 26 8 8 24 24 9 9 27 27 9 9 25 25 1 1 30 30 1 1 28 28 1 1 31 31 1 1 29 29 10 10 16 16 11 11 17 17 16 16 50 50 17 17 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">22 22 22 22 22 22 23 23 23 23 23 23 18 18 18 19 19 19 20 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 24 24 25 25 18 18 18 18 18 18 18 18 18 19 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 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 29 29 29 29 31 31 31 31 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">28 30 28 30 28 30 29 31 29 31 29 31 12 42 43 13 44 45 14 46 47 15 48 49 18 34 35 18 34 35 19 36 37 19 36 37 24 26 24 26 20 38 39 20 38 39 21 40 41 21 40 41 25 27 25 27 16 28 17 29 4 42 43 4 42 43 4 42 43 4 44 45 4 44 45 4 44 45 5 46 47 5 46 47 5 46 47 5 48 49 5 48 49 5 48 49 10 28 10 28 30 50 30 50 11 29 11 29 31 51 31 51 24 52 24 52 26 54 26 54 25 53 25 53 27 55 27 55 22 52 22 52 23 53 23 53 22 54 22 54 23 55 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-155.4264 21.5239 -21.5114 155.4389 91.6164 -91.4332 155.28 -21.6547 21.3704 -155.5643 -91.7678 91.2975 -59.1111 -179.4087 62.3962 58.7949 -62.9464 178.804 59.1167 -62.3923 179.4127 -58.7964 -178.8093 62.9386 -55.6299 -174.6946 65.2196 155.4078 36.343 -83.7427 56.513 -62.8553 178.8269 -154.9968 85.6349 -32.6829 -158.4416 19.0603 55.5113 -126.9867 55.6331 -65.2096 174.7025 -155.4716 83.6856 -36.4023 -56.5123 -178.8169 62.8645 155.0565 32.7518 -85.5667 158.4613 -19.0492 -55.5544 126.9352 27.2494 -149.7383 -27.3002 149.7052 57.2401 174.616 -64.597 176.7208 -65.9033 54.8837 -64.7926 52.5832 173.3703 -57.5213 64.2471 -174.2371 61.7697 -176.4619 -54.9462 179.8532 -58.3784 63.1374 -57.2465 64.5912 -174.6223 64.783 -173.3793 -52.5928 -176.7259 -54.8883 65.8983 57.5192 174.2394 -64.2431 -179.8646 -63.1444 58.3731 -61.7797 54.9404 176.4579 3.2259 -179.8393 -174.3688 2.5659 -178.8353 3.9248 -1.2541 -178.4941 -3.2273 179.8198 174.3757 -2.5771 178.8633 -3.9022 1.2743 178.5088 178.3599 -1.7437 1.554 -178.5497 -177.0421 -0.3277 -0.2458 176.4686 -178.3296 1.7595 -1.5399 178.5492 177.0199 0.3062 0.2405 -176.4732 174.2787 -5.6185 -2.7168 177.386 -174.3016 5.6099 2.7114 -177.377 0.1106 -176.56 177.358 0.6874 -0.123 176.5472 -177.3648</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.003201"
                                 y3="2.911566"
                                 z3="-0.592588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.687273"
                                 y3="-2.889157"
                                 z3="-2.88506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-4.671919"
                                 y3="-2.916978"
                                 z3="-2.861379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.179544"
                                 y3="-1.673885"
                                 z3="1.542784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.167692"
                                 y3="-1.693505"
                                 z3="1.561271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.003778"
                                 y3="4.015113"
                                 z3="0.355227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.005465"
                                 y3="3.161789"
                                 z3="-2.020886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.715856"
                                 y3="-0.569251"
                                 z3="0.674302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.70815"
                                 y3="-0.58338"
                                 z3="0.688072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.409222"
                                 y3="-0.668023"
                                 z3="-1.869177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.399832"
                                 y3="-0.688424"
                                 z3="-1.854288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.932776"
                                 y3="-0.897898"
                                 z3="2.119983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.007927"
                                 y3="-0.163199"
                                 z3="0.022663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.923765"
                                 y3="-0.906911"
                                 z3="2.135097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.001749"
                                 y3="-0.184727"
                                 z3="0.034897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.623338"
                                 y3="0.319424"
                                 z3="0.400254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.619126"
                                 y3="0.308545"
                                 z3="0.410507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.947463"
                                 y3="-2.054582"
                                 z3="2.184603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.990699"
                                 y3="-1.338759"
                                 z3="0.152879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.934167"
                                 y3="-2.067056"
                                 z3="2.204513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.980195"
                                 y3="-1.36334"
                                 z3="0.169998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.369021"
                                 y3="1.903118"
                                 z3="-0.219862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.371282"
                                 y3="1.898868"
                                 z3="-0.216001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.981553"
                                 y3="0.221638"
                                 z3="-0.874289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.976496"
                                 y3="0.207673"
                                 z3="-0.863347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.091262"
                                 y3="1.219242"
                                 z3="1.341649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.091187"
                                 y3="1.214807"
                                 z3="1.348013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.8722"
                                 y3="1.030209"
                                 z3="-1.181045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.87041"
                                 y3="1.019498"
                                 z3="-1.173379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.979169"
                                 y3="2.002151"
                                 z3="1.032831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.982271"
                                 y3="2.000968"
                                 z3="1.036047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.998731"
                                 y3="-1.665872"
                                 z3="-2.185979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.987151"
                                 y3="-1.688777"
                                 z3="-2.167217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.966392"
                                 y3="-1.215012"
                                 z3="2.567463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.313368"
                                 y3="-0.032912"
                                 z3="2.705968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.438374"
                                 y3="0.746209"
                                 z3="0.498296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.836706"
                                 y3="0.079793"
                                 z3="-1.04664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.30751"
                                 y3="-0.040956"
                                 z3="2.717581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.95617"
                                 y3="-1.218593"
                                 z3="2.583764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.831438"
                                 y3="0.054493"
                                 z3="-1.0354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.43551"
                                 y3="0.725038"
                                 z3="0.506817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.270174"
                                 y3="-2.265557"
                                 z3="3.219504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.555611"
                                 y3="-2.971334"
                                 z3="1.707951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.641629"
                                 y3="-2.233367"
                                 z3="-0.395133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.011283"
                                 y3="-1.06521"
                                 z3="-0.169489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.538981"
                                 y3="-2.984287"
                                 z3="1.73155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.256023"
                                 y3="-2.275009"
                                 z3="3.240292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.001801"
                                 y3="-1.094844"
                                 z3="-0.153374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.627899"
                                 y3="-2.258887"
                                 z3="-0.374404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.56272"
                                 y3="1.328177"
                                 z3="2.318605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.563449"
                                 y3="1.32613"
                                 z3="2.324317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.418711"
                                 y3="0.96824"
                                 z3="-2.179553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.416338"
                                 y3="0.954791"
                                 z3="-2.171401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.597915"
                                 y3="2.716543"
                                 z3="1.773878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.604162"
                                 y3="2.720265"
                                 z3="1.774014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C22H22N4O4S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">480.4547999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N4O4S3/c27-33(28,17-1-3-21(19(13-17)23-15-31)25-5-9-29-10-6-25)18-2-4-22(20(14-18)24-16-32)26-7-11-30-12-8-26/h1-4,13-14H,5-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,27,12,13,14,15,18,19,20,21,28,29,32,33,22,23,24,25,16,17,10,11,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1,31.1,32.1/rA:55SS1S1OOO1O1NNN2N2CCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;s8;s8;s9;s9;s8;s9;s4s12;s4s13;s5s14;s5s15;s1;s1;s10s16;s11s17;s16;s17;s22s24;s23s25;s22s26;s23s27;s2s10;s3s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1583436 0.0474432 0.0441262</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 z3="0.086867">
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                                 y3="1.810107"
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                                 y3="1.198249"
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                           </atom>
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                                 x3="-2.064969"
                                 y3="0.994299"
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                           </atom>
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                                 x3="2.069361"
                                 y3="1.932307"
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                           </atom>
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                                 x3="-4.1467"
                                 y3="-1.493982"
                                 z3="-2.497667">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="4.42412"
                                 y3="-0.803115"
                                 z3="2.790077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.910647"
                                 y3="0.204083"
                                 z3="2.64492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.836181"
                                 y3="0.552235"
                                 z3="0.266201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.951171"
                                 y3="-0.146529"
                                 z3="-1.119919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.896329"
                                 y3="0.180194"
                                 z3="2.661407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.407404"
                                 y3="-0.824608"
                                 z3="2.79891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.949535"
                                 y3="-0.161944"
                                 z3="-1.104073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.830808"
                                 y3="0.532417"
                                 z3="0.286663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.560569"
                                 y3="-2.085257"
                                 z3="3.332111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.606674"
                                 y3="-2.80297"
                                 z3="1.972612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.481959"
                                 y3="-2.466603"
                                 z3="-0.318057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.008424"
                                 y3="-1.51025"
                                 z3="-0.474394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.589516"
                                 y3="-2.824732"
                                 z3="1.980956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.539633"
                                 y3="-2.111874"
                                 z3="3.345632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.002258"
                                 y3="-1.530461"
                                 z3="-0.454293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.473571"
                                 y3="-2.484529"
                                 z3="-0.305542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.703602"
                                 y3="1.318027"
                                 z3="2.425167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.693398"
                                 y3="1.299834"
                                 z3="2.436396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.613443"
                                 y3="0.947228"
                                 z3="-2.120516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.619183"
                                 y3="0.945252"
                                 z3="-2.117966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.633285"
                                 y3="2.624025"
                                 z3="1.883785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.629213"
                                 y3="2.613429"
                                 z3="1.889965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C22H22N4O4S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">480.4547999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N4O4S3/c27-33(28,17-1-3-21(19(13-17)23-15-31)25-5-9-29-10-6-25)18-2-4-22(20(14-18)24-16-32)26-7-11-30-12-8-26/h1-4,13-14H,5-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,27,12,13,14,15,18,19,20,21,28,29,32,33,22,23,24,25,16,17,10,11,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1,31.1,32.1/rA:55SS1S1OOO1O1NNN2N2CCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;s8;s8;s9;s9;s8;s9;s4s12;s4s13;s5s14;s5s15;s1;s1;s10s16;s11s17;s16;s17;s22s24;s23s25;s22s26;s23s27;s2s10;s3s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1498405 0.0438243 0.0411088</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= 341 342 343 344 347 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="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= 32385 NPrTT= 162352 LenC2= 22645 LenP2D= 65748.</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= 398 RedAO= T EigKep= 4.36D-04 NBF= 398</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 340 342 344 344 344 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">-2562.68736109137</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.62873016204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058630929335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.16476178807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.536031626035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.12486543749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039896350580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.27480531238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149939874889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.32963528725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054829974872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33459223752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004956950269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33522507212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000632834600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33534461896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119546835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33535307142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008452466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33495497208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000398099337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33496524753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010275442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33495909855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006148975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33496652352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007424964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33496678005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33496678195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33496678241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33496678242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33496678249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.33496678247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-2563.33496678</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.556052470030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.354731718643e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.668658453378e+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=      498648 IEndB=      498648 NGot=   402653184 MDV=   402329979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402329979 LenY=   402171134</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">2.40403280e-03 -7.57671412e-01 2.17112386e+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 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.000205483 -0.097079817 0.040839551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023722004 -0.041006019 -0.018574596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023610751 -0.041142335 -0.018412554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017212255 -0.000042580 0.009306926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017223509 -0.000064184 0.009293487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078707 0.137994747 0.118749231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000277498 0.030873863 -0.186153820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001347256 0.015437662 0.008231865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313599 0.015471529 0.008195145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018467722 0.034026917 0.028984564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018310525 0.034238936 0.028831418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006379838 -0.008023952 -0.002252198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000823200 -0.007261299 -0.010672756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006397714 -0.008017222 -0.002230684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000806778 -0.007311144 -0.010644917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006829097 -0.016429528 -0.003231867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006779190 -0.016463517 -0.003159947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000188746 0.001404299 0.010717042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008671348 0.006161237 -0.006041843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185305 0.001448097 0.010715810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008683714 0.006102501 -0.006059117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042434898 -0.030439574 0.012818371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042308133 -0.030556788 0.012962644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000316484 -0.002106048 -0.016814823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000246509 -0.002209475 -0.016827664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003382177 -0.001755862 0.003948582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003391804 -0.001758306 0.003947428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001811102 -0.001655089 -0.010501954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001785329 -0.001686855 -0.010470239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006495044 0.010548173 0.013013951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006477799 0.010644299 0.012989865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004344633 0.007928871 -0.000588782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004357220 0.007921109 -0.000604837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002668753 0.001094562 -0.002426075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002593321 0.000618741 -0.000965659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323342 -0.000901478 0.002630210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000615458 -0.001842216 0.003655597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002595160 0.000608250 -0.000962275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002670589 0.001074026 -0.002428143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000618056 -0.001822771 0.003656161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001326738 -0.000885218 0.002635523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007379344 -0.001454584 0.001309105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005779413 -0.001648668 -0.000081517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002937974 0.000820291 -0.004555036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003481317 0.001231334 -0.006384135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005787484 -0.001624023 -0.000076868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007385075 -0.001421979 0.001314154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003475559 0.001218617 -0.006390357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002928065 0.000809817 -0.004559099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001095378 -0.000638946 0.001923468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001088069 -0.000631986 0.001925267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001449585 -0.000101037 0.002163122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001443647 -0.000108799 0.002138917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000547002 0.000220226 -0.002400256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000549796 0.000193195 -0.002425384</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.186153820</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024713727</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">-2563.42745942113</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42747739543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017974300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42747339458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004000859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42747796869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004574118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42747804032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42747809950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42747810738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42747810756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42747810762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42747810761</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">-2563.42747811</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">2.553837935169e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.332948950663e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.561260521024e+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=      498648 IEndB=      498648 NGot=   402653184 MDV=   402329979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402329979 LenY=   402171134</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="398">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398</array>
                     <array dataType="xsd:string" dictRef="x:label" size="398">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="398">-88.296452 -88.095834 -88.095831 -18.778125 -18.778095 -18.762027 -18.761965 -14.066610 -14.066603 -14.048100 -14.048065 -10.016060 -10.016059 -9.998502 -9.998491 -9.986855 -9.986833 -9.963268 -9.963253 -9.961964 -9.961938 -9.957600 -9.957563 -9.956636 -9.956611 -9.953384 -9.953347 -9.948903 -9.948879 -9.945477 -9.945458 -9.939943 -9.939932 -7.888261 -7.697319 -7.697314 -5.908102 -5.906149 -5.905442 -5.721205 -5.721201 -5.710749 -5.710745 -5.710522 -5.710518 -0.966980 -0.954074 -0.954045 -0.921228 -0.921169 -0.888350 -0.888330 -0.876492 -0.816544 -0.815459 -0.757880 -0.754793 -0.733280 -0.727264 -0.726295 -0.723491 -0.713366 -0.713093 -0.678163 -0.661154 -0.644077 -0.630589 -0.622194 -0.614803 -0.613858 -0.587083 -0.576737 -0.549930 -0.542118 -0.534621 -0.517073 -0.499729 -0.495415 -0.477940 -0.475078 -0.470944 -0.453432 -0.445514 -0.445468 -0.443782 -0.443629 -0.434886 -0.434644 -0.424286 -0.424249 -0.416179 -0.416052 -0.410278 -0.407728 -0.402963 -0.402784 -0.401651 -0.401466 -0.396298 -0.386778 -0.384501 -0.376676 -0.376595 -0.366157 -0.365686 -0.360131 -0.357426 -0.354527 -0.353216 -0.342384 -0.341925 -0.334607 -0.332853 -0.293306 -0.286607 -0.278731 -0.278289 -0.278077 -0.276696 -0.252292 -0.241794 -0.240610 -0.239454 -0.235556 -0.233934 -0.232419 -0.230200 -0.223325 -0.222451 -0.199230 -0.195266 -0.097194 -0.091184 -0.087488 -0.070074 -0.068373 -0.046023 -0.044347 -0.024326 -0.018644 -0.000198 0.007360 0.013180 0.023467 0.024110 0.032110 0.032259 0.064729 0.067567 0.070973 0.071235 0.074228 0.074593 0.075368 0.082794 0.089595 0.092009 0.099053 0.106930 0.108437 0.111106 0.111662 0.121070 0.125729 0.126586 0.129300 0.135887 0.137441 0.144961 0.145465 0.151599 0.151663 0.153557 0.155229 0.161920 0.162018 0.166119 0.166524 0.174447 0.175490 0.180875 0.180911 0.182419 0.182963 0.193818 0.200163 0.204770 0.206887 0.219652 0.229158 0.234904 0.237106 0.240528 0.251276 0.253620 0.266899 0.271684 0.275066 0.275222 0.279931 0.280719 0.283838 0.284347 0.291223 0.292082 0.300578 0.302921 0.303878 0.305539 0.310405 0.315711 0.315788 0.322816 0.324445 0.327526 0.331010 0.338739 0.346355 0.347345 0.349394 0.352612 0.353322 0.356006 0.361615 0.366572 0.376219 0.380185 0.382313 0.384678 0.387628 0.389749 0.395900 0.399336 0.401194 0.403703 0.416656 0.420143 0.421938 0.424063 0.428329 0.437351 0.439223 0.441476 0.460050 0.467085 0.475958 0.483299 0.488623 0.491418 0.496577 0.500352 0.527266 0.530500 0.548360 0.549707 0.563401 0.567304 0.567699 0.568258 0.570199 0.575952 0.578702 0.580118 0.584631 0.597408 0.606437 0.610210 0.617481 0.632936 0.636895 0.654029 0.667742 0.668967 0.678776 0.692221 0.697008 0.706768 0.720564 0.722540 0.729478 0.736820 0.746892 0.770913 0.777191 0.792202 0.799582 0.806917 0.813410 0.825761 0.831105 0.840194 0.840588 0.853477 0.862664 0.869033 0.874448 0.877300 0.887984 0.888115 0.906270 0.910507 0.916694 0.925896 0.943676 0.943794 0.952808 0.958657 0.968613 0.973618 0.999223 1.003054 1.004623 1.006934 1.013694 1.034180 1.039126 1.039553 1.062745 1.067585 1.084668 1.085160 1.098467 1.107291 1.112969 1.114800 1.120401 1.121314 1.134406 1.141120 1.148346 1.154104 1.174317 1.179243 1.215038 1.216853 1.226718 1.229766 1.252539 1.258493 1.298316 1.312327 1.358256 1.378045 1.407517 1.445861 1.454861 1.482116 1.486567 1.509378 1.532050 1.553749 1.690628 1.690681 5.064463 5.092351 5.092356 5.097427 5.097582 5.116397 5.168617 5.169250 5.178375 7.394020 7.430615 7.502821 22.259493 22.283225 22.391441 22.392791 22.464814 22.466125 22.513268 22.526127 22.534945 22.546695 22.558915 22.570200 22.585764 22.594992 22.616981 22.619773 22.635125 22.642880 22.676381 22.695550 22.739637 22.763245 31.470769 31.471253 31.541855 31.542287 41.446344 41.447560 41.505310 41.505344 191.632764 191.674275 191.767782</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19158.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T07:01:25.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">480.4547999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22N4O4S3/c27-33(28,17-1-3-21(19(13-17)23-15-31)25-5-9-29-10-6-25)18-2-4-22(20(14-18)24-16-32)26-7-11-30-12-8-26/h1-4,13-14H,5-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,27,12,13,14,15,18,19,20,21,28,29,32,33,22,23,24,25,16,17,10,11,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1,31.1,32.1/rA:55SS1S1OOO1O1NNN2N2CCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;s8;s8;s9;s9;s8;s9;s4s12;s4s13;s5s14;s5s15;s1;s1;s10s16;s11s17;s16;s17;s22s24;s23s25;s22s26;s23s27;s2s10;s3s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;s29;s30;s31;/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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286036</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-2018</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(C22H22N4O4S3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.0031"
                        y3="2.8535"
                        z3="-0.55716"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.76088"
                        y3="-2.60464"
                        z3="-3.51743"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.76621"
                        y3="-2.61388"
                        z3="-3.50679"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.42412"
                        y3="-1.82512"
                        z3="1.47908"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.41041"
                        y3="-1.84881"
                        z3="1.49638"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.00408"
                        y3="4.1151"
                        z3="0.48882"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.0058"
                        y3="3.01442"
                        z3="-2.18777"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.00291"
                        y3="-0.39856"
                        z3="0.78777"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.99412"
                        y3="-0.41659"
                        z3="0.79964"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.69469"
                        y3="-0.64775"
                        z3="-1.76082"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.69468"
                        y3="-0.65656"
                        z3="-1.75393"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.34933"
                        y3="-0.65206"
                        z3="2.20622"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.22255"
                        y3="-0.3139"
                        z3="-0.06776"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.3350"
                        y3="-0.67392"
                        z3="2.21875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.21695"
                        y3="-0.33201"
                        z3="-0.05131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.85192"
                        y3="0.34877"
                        z3="0.47865"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.84622"
                        y3="0.33463"
                        z3="0.48822"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.20981"
                        y3="-1.92845"
                        z3="2.29881"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.05492"
                        y3="-1.59841"
                        z3="0.07037"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.19294"
                        y3="-1.95202"
                        z3="2.31142"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.04667"
                        y3="-1.61822"
                        z3="0.08687"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.5114"
                        y3="1.81011"
                        z3="-0.12671"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.51242"
                        y3="1.80417"
                        z3="-0.12275"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.22079"
                        y3="0.23974"
                        z3="-0.8206"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.21962"
                        y3="0.23014"
                        z3="-0.81356"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.23434"
                        y3="1.19825"
                        z3="1.44477"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.22752"
                        y3="1.1837"
                        z3="1.45394"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.06276"
                        y3="0.99987"
                        z3="-1.12374"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.06497"
                        y3="0.9943"
                        z3="-1.11942"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.06936"
                        y3="1.93231"
                        z3="1.15593"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.06588"
                        y3="1.92194"
                        z3="1.16225"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.14608"
                        y3="-1.48529"
                        z3="-2.5048"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.1467"
                        y3="-1.49398"
                        z3="-2.49767"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.42412"
                        y3="-0.80312"
                        z3="2.79008"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.91065"
                        y3="0.20408"
                        z3="2.64492"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.83618"
                        y3="0.55224"
                        z3="0.2662"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.95117"
                        y3="-0.14653"
                        z3="-1.11992"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.89633"
                        y3="0.18019"
                        z3="2.66141"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.4074"
                        y3="-0.82461"
                        z3="2.79891"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.94954"
                        y3="-0.16194"
                        z3="-1.10407"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.83081"
                        y3="0.53242"
                        z3="0.28666"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.56057"
                        y3="-2.08526"
                        z3="3.33211"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.60667"
                        y3="-2.80297"
                        z3="1.97261"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.48196"
                        y3="-2.4666"
                        z3="-0.31806"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.00842"
                        y3="-1.51025"
                        z3="-0.47439"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.58952"
                        y3="-2.82473"
                        z3="1.98096"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.53963"
                        y3="-2.11187"
                        z3="3.34563"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.00226"
                        y3="-1.53046"
                        z3="-0.45429"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.47357"
                        y3="-2.48453"
                        z3="-0.30554"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.7036"
                        y3="1.31803"
                        z3="2.42517"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.6934"
                        y3="1.29983"
                        z3="2.4364"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.61344"
                        y3="0.94723"
                        z3="-2.12052"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.61918"
                        y3="0.94525"
                        z3="-2.11797"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.63329"
                        y3="2.62403"
                        z3="1.88379"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.62921"
                        y3="2.61343"
                        z3="1.88997"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C22H22N4O4S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">480.4547999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22N4O4S3/c27-33(28,17-1-3-21(19(13-17)23-15-31)25-5-9-29-10-6-25)18-2-4-22(20(14-18)24-16-32)26-7-11-30-12-8-26/h1-4,13-14H,5-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,27,12,13,14,15,18,19,20,21,28,29,32,33,22,23,24,25,16,17,10,11,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1,31.1,32.1/rA:55SS1S1OOO1O1NNN2N2CCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;s8;s8;s9;s9;s8;s9;s4s12;s4s13;s5s14;s5s15;s1;s1;s10s16;s11s17;s16;s17;s22s24;s23s25;s22s26;s23s27;s2s10;s3s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;s29;s30;s31;/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-11422.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=000286036-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=3GB</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">000286036</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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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">0.000998 0.000188 0.119437 0.023128</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.604910e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3650.9635114701</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">398</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">916</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">398</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">131</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">131</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">C22H22N4O4S3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.000544"
                                 y3="-1.982961"
                                 z3="-2.219003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.7584"
                                 y3="4.050001"
                                 z3="-0.730323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.768706"
                                 y3="4.044315"
                                 z3="-0.73376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.418017"
                                 y3="0.11432"
                                 z3="2.448107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.416541"
                                 y3="0.111853"
                                 z3="2.449551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.000623"
                                 y3="-3.620083"
                                 z3="-2.293368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.000289"
                                 y3="-1.00543"
                                 z3="-3.534003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.999847"
                                 y3="-0.477876"
                                 z3="0.972635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.997206"
                                 y3="-0.478157"
                                 z3="0.975153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.693722"
                                 y3="1.419799"
                                 z3="-0.748325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.695657"
                                 y3="1.417517"
                                 z3="-0.750887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.344454"
                                 y3="-1.244016"
                                 z3="2.193511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.22046"
                                 y3="0.035521"
                                 z3="0.284794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.339908"
                                 y3="-1.242291"
                                 z3="2.197833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.219059"
                                 y3="0.030851"
                                 z3="0.286262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.850397"
                                 y3="-0.823712"
                                 z3="0.239146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.847756"
                                 y3="-0.824025"
                                 z3="0.241583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.20273"
                                 y3="-0.36118"
                                 z3="3.122022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.050573"
                                 y3="0.893727"
                                 z3="1.252412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.200045"
                                 y3="-0.359217"
                                 z3="3.124397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.051038"
                                 y3="0.88934"
                                 z3="1.252005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.512895"
                                 y3="-1.49941"
                                 z3="-1.195951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.510931"
                                 y3="-1.499379"
                                 z3="-1.194591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.22037"
                                 y3="0.1304"
                                 z3="-0.650224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.220056"
                                 y3="0.129136"
                                 z3="-0.6504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.23328"
                                 y3="-2.102479"
                                 z3="0.381714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.228609"
                                 y3="-2.101522"
                                 z3="0.386406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.06389"
                                 y3="-0.228937"
                                 z3="-1.387905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.063842"
                                 y3="-0.230046"
                                 z3="-1.388554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.069798"
                                 y3="-2.452138"
                                 z3="-0.327865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.065458"
                                 y3="-2.451048"
                                 z3="-0.323817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.144455"
                                 y3="2.540239"
                                 z3="-0.734831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.148331"
                                 y3="2.537199"
                                 z3="-0.738955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.418422"
                                 y3="-1.525411"
                                 z3="2.725496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.906755"
                                 y3="-2.172351"
                                 z3="1.943437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.8352"
                                 y3="-0.829734"
                                 z3="-0.049425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.950397"
                                 y3="0.619106"
                                 z3="-0.606945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.900255"
                                 y3="-2.172415"
                                 z3="1.949988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.413129"
                                 y3="-1.520424"
                                 z3="2.730244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.950328"
                                 y3="0.613148"
                                 z3="-0.60674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.831817"
                                 y3="-0.836533"
                                 z3="-0.046091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.552214"
                                 y3="-0.939861"
                                 z3="3.992842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.598469"
                                 y3="0.505061"
                                 z3="3.46764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.476558"
                                 y3="1.797154"
                                 z3="1.547775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.004756"
                                 y3="1.195385"
                                 z3="0.79171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.597745"
                                 y3="0.509243"
                                 z3="3.467858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.548021"
                                 y3="-0.93664"
                                 z3="3.996654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.005949"
                                 y3="1.187799"
                                 z3="0.79073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.47899"
                                 y3="1.794701"
                                 z3="1.545263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.701773"
                                 y3="-2.850204"
                                 z3="1.02759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.695255"
                                 y3="-2.848462"
                                 z3="1.03453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.615469"
                                 y3="0.480129"
                                 z3="-2.091016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.617157"
                                 y3="0.478054"
                                 z3="-2.093746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.634152"
                                 y3="-3.453811"
                                 z3="-0.255196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.628364"
                                 y3="-3.451964"
                                 z3="-0.249497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C22H22N4O4S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">480.4547999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22N4O4S3/c27-33(28,17-1-3-21(19(13-17)23-15-31)25-5-9-29-10-6-25)18-2-4-22(20(14-18)24-16-32)26-7-11-30-12-8-26/h1-4,13-14H,5-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,26,27,12,13,14,15,18,19,20,21,28,29,32,33,22,23,24,25,16,17,10,11,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,27.1,28.1,31.1,32.1/rA:55SS1S1OOO1O1NNN2N2CCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;;s8;s8;s9;s9;s8;s9;s4s12;s4s13;s5s14;s5s15;s1;s1;s10s16;s11s17;s16;s17;s22s24;s23s25;s22s26;s23s27;s2s10;s3s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1498405 0.0438243 0.0411088</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= 32385 NPrTT= 162352 LenC2= 22645 LenP2D= 65748.</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= 398 RedAO= T EigKep= 4.36D-04 NBF= 398</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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= 342 342 343 343 343 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">-2562.74804532830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.28102561294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.467019715359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.01410870285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.733083089907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.47963571698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.534472985869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.35166941636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.872033699380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.30811264981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043556766547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.40330296655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095190316737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42611050631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022807539762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42652405004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000413543730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42707659354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000552543500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42718037343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103779886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42718385064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003477218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42735018059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166329945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42736153195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011351355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42735093374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010598202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42736302028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012086537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42736356750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000547222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42736358154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42736358239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42736358265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42736358271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2563.42736358265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000063</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">-2563.42736358</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.553838656145e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.332949029112e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.561260759918e+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=      499300 IEndB=      499300 NGot=   402653184 MDV=   402329327</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402329327 LenY=   402170482</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= 402652232 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= 560000000 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= 3.50D-14 1.00D-09 XBig12= 1.54D+03 1.51D+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= 3.50D-14 1.00D-09 XBig12= 6.69D+02 4.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 3.50D-14 1.00D-09 XBig12= 5.38D+00 2.50D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 3.50D-14 1.00D-09 XBig12= 8.41D-03 1.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 4 Test12= 3.50D-14 1.00D-09 XBig12= 5.27D-06 1.95D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 3.50D-14 1.00D-09 XBig12= 5.51D-10 3.00D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 3.50D-14 1.00D-09 XBig12= 2.14D-13 5.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 3.50D-14 1.00D-09 XBig12= 7.42D-16 1.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 826 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 389.45 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">465.728 0.222 441.417 -0.075 -29.233 261.218</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">699.222 0.7851109 .489 -0.194 -91.959 487.313</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">PT15819.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T08:07:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="131">-88.29645 -88.09582 -88.09582 -18.77812 -18.77809 -18.76204 -18.76196 -14.06661 -14.06660 -14.04808 -14.04805 -10.01606 -10.01606 -9.99850 -9.99849 -9.98685 -9.98683 -9.96327 -9.96326 -9.96196 -9.96193 -9.95760 -9.95756 -9.95663 -9.95660 -9.95338 -9.95334 -9.94891 -9.94889 -9.94547 -9.94546 -9.93995 -9.93994 -7.88826 -7.69731 -7.69730 -5.90810 -5.90615 -5.90544 -5.72119 -5.72119 -5.71074 -5.71073 -5.71051 -5.71051 -0.96698 -0.95407 -0.95404 -0.92123 -0.92117 -0.88835 -0.88833 -0.87649 -0.81655 -0.81546 -0.75788 -0.75479 -0.73328 -0.72727 -0.72630 -0.72349 -0.71337 -0.71309 -0.67816 -0.66115 -0.64408 -0.63059 -0.62219 -0.61480 -0.61386 -0.58709 -0.57674 -0.54993 -0.54212 -0.53462 -0.51707 -0.49972 -0.49541 -0.47794 -0.47508 -0.47094 -0.45343 -0.44551 -0.44547 -0.44378 -0.44363 -0.43488 -0.43464 -0.42429 -0.42425 -0.41618 -0.41605 -0.41027 -0.40772 -0.40296 -0.40278 -0.40165 -0.40147 -0.39630 -0.38678 -0.38450 -0.37668 -0.37659 -0.36616 -0.36569 -0.36013 -0.35743 -0.35453 -0.35322 -0.34238 -0.34192 -0.33461 -0.33285 -0.29330 -0.28661 -0.27873 -0.27829 -0.27808 -0.27669 -0.25230 -0.24179 -0.24061 -0.23946 -0.23555 -0.23394 -0.23242 -0.23020 -0.22332 -0.22245 -0.19922 -0.19526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.09720 -0.09118 -0.08748 -0.07008 -0.06838 -0.04602 -0.04434 -0.02431 -0.01865 -0.00022 0.00738 0.01318 0.02347 0.02411 0.03212 0.03227 0.06473 0.06757 0.07098 0.07123 0.07423 0.07460 0.07537 0.08280 0.08959 0.09200 0.09906 0.10693 0.10843 0.11111 0.11165 0.12107 0.12574 0.12658 0.12930 0.13589 0.13747 0.14496 0.14547 0.15160 0.15168 0.15356 0.15523 0.16192 0.16200 0.16612 0.16651 0.17444 0.17549 0.18088 0.18092 0.18242 0.18297 0.19381 0.20016 0.20477 0.20683 0.21966 0.22919 0.23491 0.23710 0.24062 0.25128 0.25359 0.26688 0.27167 0.27509 0.27523 0.27993 0.28072 0.28385 0.28435 0.29124 0.29210 0.30057 0.30294 0.30390 0.30554 0.31041 0.31574 0.31579 0.32281 0.32445 0.32756 0.33101 0.33873 0.34636 0.34735 0.34941 0.35262 0.35331 0.35600 0.36161 0.36656 0.37622 0.38019 0.38234 0.38470 0.38766 0.38976 0.39591 0.39932 0.40118 0.40368 0.41665 0.42016 0.42189 0.42407 0.42834 0.43736 0.43922 0.44148 0.46007 0.46708 0.47594 0.48334 0.48864 0.49144 0.49656 0.50036 0.52730 0.53050 0.54834 0.54973 0.56339 0.56733 0.56770 0.56826 0.57020 0.57596 0.57870 0.58012 0.58463 0.59740 0.60644 0.61026 0.61750 0.63293 0.63689 0.65405 0.66775 0.66899 0.67880 0.69222 0.69701 0.70680 0.72055 0.72253 0.72953 0.73682 0.74687 0.77091 0.77717 0.79218 0.79956 0.80695 0.81345 0.82580 0.83112 0.84023 0.84061 0.85349 0.86266 0.86905 0.87449 0.87729 0.88800 0.88813 0.90628 0.91052 0.91668 0.92588 0.94368 0.94380 0.95282 0.95866 0.96862 0.97364 0.99923 1.00305 1.00462 1.00694 1.01373 1.03420 1.03913 1.03955 1.06274 1.06762 1.08458 1.08515 1.09849 1.10729 1.11297 1.11480 1.12040 1.12131 1.13438 1.14111 1.14834 1.15407 1.17430 1.17920 1.21504 1.21686 1.22672 1.22976 1.25253 1.25848 1.29833 1.31234 1.35827 1.37806 1.40753 1.44587 1.45489 1.48213 1.48657 1.50938 1.53206 1.55376 1.69063 1.69068 5.06446 5.09232 5.09232 5.09739 5.09755 5.11639 5.16866 5.16929 5.17836 7.39404 7.43064 7.50283 22.25949 22.28322 22.39145 22.39280 22.46482 22.46613 22.51327 22.52613 22.53495 22.54670 22.55891 22.57020 22.58576 22.59499 22.61698 22.61977 22.63512 22.64288 22.67638 22.69555 22.73964 22.76324 31.47077 31.47125 31.54187 31.54231 41.44633 41.44756 41.50532 41.50535 191.63277 191.67429 191.76778</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 S S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C 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">0.865651 0.147917 0.147875 -0.240954 -0.240960 -0.533074 -0.530612 -0.181334 -0.181291 0.318734 0.318662 -0.385909 -0.385918 -0.385895 -0.385924 0.296528 0.296553 -0.316084 -0.308293 -0.316150 -0.308332 -0.055541 -0.055542 0.346786 0.346783 -0.312239 -0.312205 -0.396060 -0.396348 -0.269395 -0.269033 -0.782375 -0.782277 0.232312 0.220249 0.235472 0.235429 0.220196 0.232301 0.235430 0.235446 0.224849 0.199056 0.211823 0.225178 0.199071 0.224838 0.225170 0.211831 0.258721 0.258730 0.300473 0.300596 0.279610 0.279478</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S S O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.865651 0.147917 0.147875 -0.240954 -0.240960 -0.533074 -0.530612 -0.181334 -0.181291 0.318734 0.318662 0.066651 0.084982 0.066602 0.084953 0.296528 0.296553 0.107822 0.128709 0.107759 0.128668 -0.055541 -0.055542 0.346786 0.346783 -0.053518 -0.053476 -0.095587 -0.095752 0.010214 0.010444 -0.782375 -0.782277</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.42465076e-03 -1.22740031e+00 2.61864774e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.65727809e+02 2.21719101e-01 4.41416811e+02 -7.45264037e-02 -2.92330790e+01 2.61218312e+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">-2.1359 -0.0009 -0.0007 0.0003 2.8398 5.9367 10.9184 12.5526 15.3088</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">10.9160 12.4443 15.1879 23.2424 25.2092 41.0113 52.2141 58.1086 64.5296 69.4543 76.1843 96.1387 101.0754 112.2717 125.7756 160.3625 166.4519 189.0590 198.5876 211.6107 230.5480 240.2096 251.9816 255.4985 262.3082 280.7395 284.4079 300.3306 308.5126 315.0564 339.3933 356.2407 366.9250 393.2758 394.7598 399.6627 403.3061 409.5039 409.9431 419.4914 420.8585 429.8764 457.5882 458.2272 469.0881 487.3328 488.5008 528.8408 530.6930 561.7896 564.6230 589.5369 595.2379 630.4357 637.1265 659.4040 660.5448 727.4973 734.1335 737.8515 739.6046 783.7364 799.8056 800.0026 821.3139 824.3671 845.1554 845.4758 899.3256 900.7162 905.3275 909.0362 909.2906 911.6396 921.5814 925.5719 933.3193 952.8561 957.7671 1018.9948 1019.1927 1033.5364 1034.2365 1053.3022 1053.3782 1066.4092 1073.2891 1078.4196 1078.5541 1102.7740 1102.9350 1123.2641 1127.4875 1162.5133 1164.4821 1195.9016 1196.0161 1220.5172 1221.8421 1241.5153 1242.7991 1249.5638 1251.2970 1262.2295 1264.7779 1281.9464 1282.2070 1333.3285 1333.5134 1346.8218 1347.1101 1355.2913 1356.2784 1363.1313 1363.5578 1374.0162 1374.6720 1379.6118 1380.9779 1403.8202 1406.6608 1447.0916 1447.1700 1453.4444 1453.7840 1456.8325 1456.9069 1464.5869 1464.9684 1486.7687 1489.4896 1561.4535 1564.9351 1588.7058 1590.7886 2182.0247 2186.7864 2924.9844 2925.1822 2941.0152 2941.1332 2961.2107 2961.2780 2973.2346 2973.2633 3055.9899 3056.0367 3085.0013 3085.0444 3095.1200 3095.1540 3109.7483 3109.8829 3150.9662 3152.1220 3160.4961 3162.3230 3169.8440 3170.6047</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">10.7379 10.9988 7.7926 11.5980 12.1350 5.7376 4.6443 5.3023 5.6653 6.1725 9.3429 3.9583 3.8150 7.1331 6.7769 7.4676 6.9559 7.3141 5.0387 8.6082 4.9717 4.9552 6.9720 3.5937 3.5196 2.7667 3.2845 6.0234 4.4629 4.7061 8.6874 5.1994 6.3967 3.9181 2.4428 3.6065 10.2619 6.7723 7.5222 5.7374 5.1833 7.5054 2.8446 2.7529 8.7682 3.7006 3.6100 3.4698 3.7451 3.7865 4.2775 4.0723 4.6371 3.5831 4.7876 4.3408 3.7391 5.8721 6.1885 3.6973 3.8314 14.5064 4.0705 4.1137 1.4900 1.4934 1.6142 1.6076 2.1266 3.5335 2.3381 2.4518 2.4963 1.7140 7.7402 6.1587 6.8028 1.3753 1.3810 2.2597 2.2587 2.5168 2.5070 1.9623 1.9627 1.9937 2.0264 4.3546 4.2925 2.1546 2.1581 2.2224 2.4341 2.3493 2.1960 1.0801 1.0793 1.7140 1.6962 1.5704 1.5077 1.7222 1.8351 1.4090 1.3864 1.1999 1.1999 1.3079 1.3019 1.3894 1.3587 1.7880 1.7909 1.6072 1.6216 1.9886 1.7523 2.0071 2.3908 4.0286 4.0342 1.0826 1.0825 1.1128 1.1059 1.0983 1.0985 1.1451 1.1357 2.7542 2.8609 8.0500 7.8804 6.4714 6.5520 12.8721 12.8760 1.0677 1.0678 1.0721 1.0721 1.0663 1.0663 1.0664 1.0664 1.0935 1.0935 1.0973 1.0973 1.0986 1.0986 1.0899 1.0899 1.0877 1.0876 1.0925 1.0925 1.0962 1.0963</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0008 0.0010 0.0011 0.0037 0.0045 0.0057 0.0075 0.0105 0.0139 0.0175 0.0319 0.0216 0.0230 0.0530 0.0632 0.1131 0.1135 0.1540 0.1171 0.2271 0.1557 0.1685 0.2608 0.1382 0.1427 0.1285 0.1565 0.3201 0.2503 0.2752 0.5896 0.3888 0.5074 0.3570 0.2243 0.3394 0.9834 0.6691 0.7448 0.5949 0.5409 0.8172 0.3509 0.3406 1.1368 0.5178 0.5076 0.5717 0.6214 0.7041 0.8034 0.8339 0.9680 0.8391 1.1450 1.1120 0.9612 1.8311 1.9651 1.1860 1.2348 5.2499 1.5342 1.5512 0.5922 0.5980 0.6793 0.6770 1.0134 1.6890 1.1291 1.1937 1.2160 0.8393 3.8732 3.1086 3.4914 0.7357 0.7464 1.3824 1.3823 1.5840 1.5800 1.2827 1.2832 1.3358 1.3753 2.9838 2.9420 1.5438 1.5467 1.6521 1.8231 1.8706 1.7545 0.9102 0.9096 1.5044 1.4920 1.4262 1.3720 1.5843 1.6929 1.3226 1.3067 1.1619 1.1623 1.3700 1.3640 1.4849 1.4527 1.9350 1.9410 1.7595 1.7764 2.2120 1.9510 2.2508 2.6863 4.6777 4.7031 1.3357 1.3357 1.3851 1.3771 1.3734 1.3738 1.4472 1.4361 3.5871 3.7396 11.5639 11.3708 9.6235 9.7689 36.1094 36.2781 5.3823 5.3830 5.4635 5.4639 5.5087 5.5090 5.5542 5.5542 6.0170 6.0172 6.1532 6.1533 6.2008 6.2010 6.2099 6.2105 6.3628 6.3671 6.4294 6.4373 6.4894 6.4936</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="159">0.1162 0.0060 0.2873 0.6902 0.8462 1.4633 1.0075 0.1373 2.0335 0.0118 1.4429 2.4250 3.0426 0.4904 0.2257 0.6797 2.1907 5.8235 0.1135 4.8623 3.1176 6.1814 4.8854 0.2257 22.1202 1.2876 1.0987 30.1748 18.1057 2.1000 4.1221 17.4587 0.2805 6.7507 3.1247 1.1637 1.7513 5.8757 0.5422 5.2680 12.1764 19.5013 23.7886 1.3857 131.6022 18.4620 13.9329 4.0589 43.4198 22.0043 9.8371 126.4769 28.6042 3.3520 21.7663 41.4283 0.8023 36.5083 1.3038 0.0024 2.0381 106.3615 10.9422 2.8347 18.1445 24.3283 6.8789 3.3051 8.1169 26.1771 20.2651 17.4404 6.3378 43.5525 42.0608 72.1592 56.7603 1.8760 4.1539 21.0676 16.5132 47.1513 18.4829 0.7980 39.2749 120.5582 19.9812 23.1456 54.9080 12.1389 3.2653 53.2442 0.3356 4.0792 22.7779 12.0755 7.0135 47.3903 26.0826 62.7468 103.4797 2.7866 4.7022 46.6926 20.6057 19.3478 4.8592 5.7148 5.1449 0.3276 3.0155 0.6873 5.8984 75.3510 15.3495 10.5109 8.4536 62.2788 9.4190 14.3765 53.4855 3.9108 4.0972 43.3260 41.4779 12.7806 8.3777 40.7212 48.9865 242.0779 31.7475 48.5486 24.0826 63.6422 47.1914 523.7486 1795.8819 45.1975 88.8339 104.0909 23.4935 18.1606 84.8355 15.7022 85.5266 28.2364 19.4544 14.1810 57.9555 58.9073 5.6690 6.4568 6.7450 0.0794 9.2211 6.4628 4.2759 16.1273 8.6048</array>
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         </module>
      </module>
   </module>
</module>
