<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271038</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="6.24097"
                        y3="-0.3705"
                        z3="1.31227"/>
                  <atom elementType="S"
                        id="a2"
                        x3="6.38901"
                        y3="3.8568"
                        z3="-0.06552"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.2045"
                        y3="-0.93362"
                        z3="0.41008"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.4162"
                        y3="-0.51366"
                        z3="2.74362"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.33423"
                        y3="1.38889"
                        z3="1.18969"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.74714"
                        y3="-1.98026"
                        z3="-0.23495"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.26536"
                        y3="-1.26411"
                        z3="-0.02575"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.23038"
                        y3="-3.3480"
                        z3="-1.19944"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.64054"
                        y3="1.5802"
                        z3="-1.11238"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.03173"
                        y3="-0.27391"
                        z3="-0.1539"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.0177"
                        y3="-4.01597"
                        z3="-1.2170"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-5.49145"
                        y3="-2.81872"
                        z3="-1.23976"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-4.81783"
                        y3="0.89137"
                        z3="0.26514"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.64405"
                        y3="-0.77316"
                        z3="0.86492"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.65076"
                        y3="-0.86904"
                        z3="1.85196"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.32536"
                        y3="-1.02052"
                        z3="-0.47804"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.03695"
                        y3="-1.46536"
                        z3="0.15679"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.34688"
                        y3="-1.21171"
                        z3="1.50802"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.02375"
                        y3="-1.36841"
                        z3="-0.83971"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.10343"
                        y3="2.08755"
                        z3="0.03062"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.54292"
                        y3="-1.74203"
                        z3="-0.3669"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.5775"
                        y3="-0.81443"
                        z3="-0.11449"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.91089"
                        y3="-1.11931"
                        z3="-0.38129"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.91581"
                        y3="-3.0281"
                        z3="-0.92384"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.21348"
                        y3="-2.42739"
                        z3="-0.93975"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.84914"
                        y3="3.84808"
                        z3="-1.72313"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.50574"
                        y3="2.58356"
                        z3="-2.0953"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.97029"
                        y3="1.7278"
                        z3="0.51215"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.18334"
                        y3="1.25487"
                        z3="1.04217"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.78122"
                        y3="3.10213"
                        z3="0.27113"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.2054"
                        y3="2.16264"
                        z3="1.32941"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.81593"
                        y3="3.9935"
                        z3="0.55694"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-8.02567"
                        y3="3.52786"
                        z3="1.08576"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.90258"
                        y3="-0.67827"
                        z3="2.90284"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.10072"
                        y3="-0.93727"
                        z3="-1.25348"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.57035"
                        y3="-1.27956"
                        z3="2.26912"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.77268"
                        y3="-1.55671"
                        z3="-1.88303"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.67475"
                        y3="1.92234"
                        z3="2.00364"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.31944"
                        y3="0.1705"
                        z3="0.30529"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.82051"
                        y3="4.75058"
                        z3="-2.30541"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.1383"
                        y3="2.26755"
                        z3="-3.06881"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.02233"
                        y3="-3.89688"
                        z3="-1.06556"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.33533"
                        y3="-4.89399"
                        z3="-1.60369"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.67162"
                        y3="-3.72925"
                        z3="-1.63508"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.2722"
                        y3="-2.19607"
                        z3="-1.09071"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.31976"
                        y3="0.1914"
                        z3="1.23206"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.83364"
                        y3="3.45887"
                        z3="-0.13335"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.14618"
                        y3="1.8034"
                        z3="1.74468"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.67898"
                        y3="5.05812"
                        z3="0.36986"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.82641"
                        y3="4.23069"
                        z3="1.3096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
               </bondArray>
               <formula concise="C20H17N9O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.40309999999965</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/C20H17N9O2S2/c21-18-16(27-25-13-4-2-1-3-5-13)12-17(19(22)24-18)28-26-14-6-8-15(9-7-14)33(30,31)29-20-23-10-11-32-20/h1-12,29H,21-22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,18,19,15,16,27,26,22,28,17,14,23,21,25,24,20,12,11,9,8,13,6,10,7,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2,27.2,28.2,30.1,31.1/rA:50SSO1O1NN2N2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;;;;s10;s1;s14;s14;s6;s15s17;s16s17;s2s5s9;s7;s21;s10s22;s8s11s21;s8s12s23;s2;s9s26;s13;s28;s28;s29;s30;s31s32;s15;s16;s18;s19;s5;s22;s26;s27;s11;s11;s12;s12;s29;s30;s31;s32;s33;/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-24482.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=000271038.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">000271038</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 21 21 22 22 23 26 26 27 28 28 29 29 30 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 4 5 14 20 26 20 38 7 17 21 24 25 20 27 13 23 24 42 43 25 44 45 28 15 16 18 34 19 35 18 19 36 37 22 24 23 39 25 27 40 41 29 30 31 46 32 47 33 48 33 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4351 1.4491 1.7661 1.7066 1.7947 1.7433 1.3729 1.031 1.2577 1.443 1.406 1.3807 1.3717 1.3335 1.411 1.2567 1.4222 1.3669 1.0138 1.0106 1.3698 1.0089 1.0097 1.4453 1.4036 1.4022 1.3913 1.0973 1.395 1.0997 1.4093 1.4058 1.0894 1.0895 1.4123 1.4502 1.3936 1.1013 1.4541 1.3621 1.0744 1.0875 1.4057 1.4081 1.3968 1.0889 1.3953 1.0903 1.3984 1.0893 1.4 1.0896 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">3 3 3 4 4 5 20 1 1 20 7 6 24 20 13 24 24 42 25 25 44 10 1 1 15 14 14 18 14 14 19 6 6 18 15 15 17 16 16 17 2 2 5 7 7 22 21 21 23 10 10 22 8 8 11 8 8 12 2 2 27 9 9 26 13 13 29 28 28 31 28 28 32 29 29 33 30 30 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 2 5 5 5 6 7 8 9 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">4 5 14 5 14 14 26 20 38 38 17 21 25 27 23 42 43 43 44 45 45 28 15 16 16 18 34 34 19 35 35 18 19 19 17 36 36 17 37 37 5 9 9 22 24 24 23 39 39 22 25 25 11 21 21 12 23 23 27 40 40 26 41 41 29 30 30 31 46 46 32 47 47 33 48 48 33 49 49 32 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">120.067 108.1688 111.7707 99.2407 110.4111 105.4419 89.8126 123.8262 118.5591 117.3046 118.1157 119.84 119.2808 111.0823 118.0581 121.8797 120.2284 117.8899 120.6822 120.8579 118.4452 117.2519 119.6029 120.3537 120.0403 120.4098 119.9458 119.6436 120.2882 120.1134 119.598 121.4046 117.3628 120.854 119.1716 120.7054 120.1223 119.2349 120.4237 120.3403 121.3421 112.6062 126.0436 113.5162 128.9201 117.5636 121.5346 118.9381 119.5272 126.3985 115.603 117.9974 114.5385 121.7981 123.6634 115.815 121.8246 122.3604 110.0294 121.2886 128.6819 116.4684 116.6947 126.8368 123.9068 115.3751 120.583 119.3607 120.1624 120.4757 119.2682 119.9706 120.7611 120.3037 119.7367 119.9596 120.3773 119.7248 119.8976 120.1053 119.994 119.9005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">3 3 4 4 14 14 3 3 4 4 5 5 26 26 20 20 1 1 38 38 17 7 7 6 6 25 25 24 24 27 27 20 20 23 13 13 42 42 43 43 44 44 45 45 10 10 1 1 16 16 1 1 15 15 14 14 34 34 14 14 35 35 6 6 19 19 6 6 18 18 7 7 24 24 7 7 22 22 21 21 39 39 10 10 22 22 2 2 40 40 13 13 30 30 13 13 29 29 28 28 46 46 28 28 47 47 29 29 48 48 30 30 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">5 5 5 5 5 5 14 14 14 14 14 14 20 20 26 26 20 20 20 20 7 17 17 21 21 24 24 25 25 20 20 27 27 13 23 23 24 24 24 24 25 25 25 25 28 28 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">20 38 20 38 20 38 15 16 15 16 15 16 5 9 27 40 2 9 2 9 21 18 19 22 24 11 21 12 23 2 5 26 41 28 22 25 8 21 8 21 8 23 8 23 29 30 18 34 18 34 19 35 19 35 17 36 17 36 17 37 17 37 15 36 15 36 16 37 16 37 23 39 23 39 8 11 8 11 10 25 10 25 8 12 8 12 9 41 9 41 31 46 31 46 32 47 32 47 33 48 33 48 33 49 33 49 32 50 32 50 31 50 31 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">60.2412 -113.1816 -173.77 12.8073 -59.4701 127.1072 151.1474 -28.2167 14.741 -164.623 -91.5518 89.0841 -179.0606 -0.0372 -0.1633 179.9341 -173.2682 7.8468 0.2307 -178.6543 -178.6399 63.9599 -123.0466 -178.0979 2.0762 179.8704 -0.0543 -179.9924 0.0307 0.221 179.1894 -0.3676 179.6914 -178.9643 3.8779 -176.5246 179.5018 -0.5751 0.0342 179.9573 -0.5862 179.3906 -179.1681 0.8087 37.0894 -147.1269 -179.2351 0.4393 0.1309 179.8053 179.0731 -1.1659 -0.2881 179.4729 0.1948 -179.4973 -179.4806 0.8273 0.1144 179.724 -179.6479 -0.0382 172.3796 -7.9265 -0.3707 179.3232 -172.8179 7.5721 0.2164 -179.3937 -179.4985 0.3504 0.3487 -179.8024 179.6899 -0.2277 -0.13 179.9524 179.2168 -0.3721 -0.6312 179.7799 -179.4538 0.5708 0.1793 -179.7961 0.334 -179.7319 -179.7726 0.1615 175.5857 -4.017 0.0111 -179.5915 -176.311 3.6148 -0.3754 179.5504 0.3136 -179.7123 179.9149 -0.111 0.418 -179.774 -179.5071 0.3008 -0.2727 179.8735 179.7533 -0.1005 -0.0984 179.7556 -179.906 -0.052</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">259</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28920 NPrTT= 147895 LenC2= 18823 LenP2D= 55431.</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= 380 RedAO= T EigKep= 6.22D-04 NBF= 380</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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 44 out of a maximum of 259</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00030641 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="249">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="249">3.07149 3.08178 3.88243 3.54013 3.56931 3.37257 2.59304 1.95587 2.51287 2.69577 2.63352 2.58125 2.56992 2.52475 2.62129 2.48396 2.66745 2.56865 1.97707 1.92829 2.57855 1.92311 1.92979 2.70068 2.66013 2.65690 2.65630 2.06873 2.66073 2.06788 2.69432 2.68928 2.06550 2.06826 2.67926 2.78139 2.65489 2.06698 2.75703 2.62896 2.05590 2.06098 2.69364 2.68668 2.65860 2.06749 2.66451 2.06918 2.68173 2.07106 2.67378 2.06972 2.07041 2.12971 1.89158 1.91939 1.82559 1.89507 1.76579 1.51709 2.00209 1.78924 2.02819 1.99344 2.04638 2.06867 1.96415 2.01319 2.01039 2.07358 2.19921 2.08896 2.05215 2.14207 2.01035 2.05017 2.06602 2.16700 2.05798 2.09729 2.12786 2.04547 2.11241 2.12501 2.16583 2.02129 2.09605 2.09364 2.11641 2.07314 2.10611 2.10207 2.07499 2.14455 1.96203 2.17628 2.02940 2.21162 2.04217 2.11178 2.08149 2.08992 2.21772 2.01389 2.05158 2.06471 2.14150 2.07698 2.06187 2.15067 2.07065 1.94042 2.10480 2.23740 2.03969 2.07459 2.16849 2.19215 2.00268 2.08835 2.08940 2.07851 2.11527 2.09931 2.06130 2.12257 2.10318 2.09143 2.08858 2.09391 2.09308 2.09620 2.09222 2.09429 2.09668 0.21669 -1.99775 2.51358 0.29914 -1.80138 2.26736 2.36757 -0.77099 -0.00326 3.14136 -1.91825 1.22638 -3.13051 0.03724 -0.04496 3.06342 -1.99164 1.12054 0.09399 -3.07701 3.13537 -0.02708 3.12075 3.13477 -0.00765 3.13962 -0.00242 -3.14151 -0.00025 -0.01887 -3.13374 -0.01792 -3.13015 -3.14150 -0.00485 3.13677 -3.13954 0.00248 0.00073 -3.14044 0.00043 -3.14085 3.14017 -0.00110 -0.00794 3.13387 -3.11888 0.01214 0.01949 -3.13268 3.12489 -0.04269 -0.01346 3.10215 -0.01235 3.13163 3.14001 0.00081 0.00048 3.13697 -3.11493 0.02156 -3.13462 0.00464 0.00047 3.13974 3.14129 0.00473 0.00567 -3.13089 3.14003 -0.00192 -0.00082 3.14041 -3.13780 0.00335 0.00297 -3.13908 3.14003 -0.00159 -0.00120 3.14037 -3.13936 0.00190 0.00226 -3.13967 0.04747 -3.12523 -3.05774 0.05274 3.14104 -0.00087 -0.00078 3.14050 -3.14077 0.00012 0.00102 -3.14127 0.00005 3.14141 -3.14121 0.00015 -0.00053 3.14098 -3.14140 0.00012 0.00044 -3.14139 -3.14092 0.00043 -0.00020 -3.14156 3.14147 0.00011</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000191 0.000036 0.001066 0.000306</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">-5.096272e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 21 21 22 22 23 26 26 27 28 28 29 29 30 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">3 4 5 14 20 26 20 38 7 17 21 24 25 20 27 13 23 24 42 43 25 44 45 28 15 16 18 34 19 35 18 19 36 37 22 24 23 39 25 27 40 41 29 30 31 46 32 47 33 48 33 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.6254 1.6308 2.0545 1.8734 1.8888 1.7847 1.3722 1.035 1.3298 1.4265 1.3936 1.3659 1.3599 1.336 1.3871 1.3145 1.4116 1.3593 1.0462 1.0204 1.3645 1.0177 1.0212 1.4291 1.4077 1.406 1.4057 1.0947 1.408 1.0943 1.4258 1.4231 1.093 1.0945 1.4178 1.4719 1.4049 1.0938 1.459 1.3912 1.0879 1.0906 1.4254 1.4217 1.4069 1.0941 1.41 1.095 1.4191 1.096 1.4149 1.0952 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">3 3 3 4 4 5 20 1 1 20 7 6 24 20 13 24 24 42 25 25 44 10 1 1 15 14 14 18 14 14 19 6 6 18 15 15 17 16 16 17 2 2 5 7 7 22 21 21 23 10 10 22 8 8 11 8 8 12 2 2 27 9 9 26 13 13 29 28 28 31 28 28 32 29 29 33 30 30 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 2 5 5 5 6 7 8 9 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">4 5 14 5 14 14 26 20 38 38 17 21 25 27 23 42 43 43 44 45 45 28 15 16 16 18 34 34 19 35 35 18 19 19 17 36 36 17 37 37 5 9 9 22 24 24 23 39 39 22 25 25 11 21 21 12 23 23 27 40 40 26 41 41 29 30 30 31 46 46 32 47 47 33 48 48 33 49 49 32 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">122.0235 108.3796 109.9729 104.5988 108.5793 101.1721 86.923 114.7112 102.5156 116.2068 114.2154 117.2492 118.5262 112.5373 115.3475 115.1867 118.8075 126.0057 119.6885 117.5797 122.7318 115.1846 117.4659 118.3742 124.1597 117.9136 120.1661 121.9174 117.1965 121.0322 121.7539 124.093 115.8114 120.0946 119.9565 121.2613 118.782 120.6711 120.4399 118.8883 122.8738 112.4158 124.6919 116.276 126.7163 117.0078 120.9959 119.2606 119.7435 127.0657 115.3873 117.547 118.2991 122.6988 119.0021 118.1364 123.2241 118.6395 111.1778 120.5963 128.1936 116.8658 118.8654 124.2454 125.601 114.7452 119.6539 119.7137 119.09 121.1963 120.2819 118.1039 121.6142 120.5032 119.83 119.6667 119.972 119.9246 120.1034 119.8754 119.994 120.1307</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">3 3 4 4 14 14 3 3 4 4 5 5 26 26 20 20 1 1 38 38 17 7 7 6 6 25 25 24 24 27 27 20 20 23 13 13 42 42 43 43 44 44 45 45 10 10 1 1 16 16 1 1 15 15 14 14 34 34 14 14 35 35 6 6 19 19 6 6 18 18 7 7 24 24 7 7 22 22 21 21 39 39 10 10 22 22 2 2 40 40 13 13 30 30 13 13 29 29 28 28 46 46 28 28 47 47 29 29 48 48 30 30 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">5 5 5 5 5 5 14 14 14 14 14 14 20 20 26 26 20 20 20 20 7 17 17 21 21 24 24 25 25 20 20 27 27 13 23 23 24 24 24 24 25 25 25 25 28 28 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">20 38 20 38 20 38 15 16 15 16 15 16 5 9 27 40 2 9 2 9 21 18 19 22 24 11 21 12 23 2 5 26 41 28 22 25 8 21 8 21 8 23 8 23 29 30 18 34 18 34 19 35 19 35 17 36 17 36 17 37 17 37 15 36 15 36 16 37 16 37 23 39 23 39 8 11 8 11 10 25 10 25 8 12 8 12 9 41 9 41 31 46 31 46 32 47 32 47 33 48 33 48 33 49 33 49 32 50 32 50 31 50 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">12.4154 -114.4627 144.0174 17.1393 -103.2117 129.9102 135.652 -44.1744 -0.1871 179.9866 -109.9075 70.2661 -179.3653 2.1335 -2.5759 175.521 -114.1125 64.2024 5.3853 -176.2999 179.6437 -1.5516 178.806 179.6089 -0.4383 179.887 -0.1384 180.0046 -0.0142 -1.0813 -179.5504 -1.0268 -179.3444 -179.9948 -0.278 179.7235 -179.8824 0.1422 0.0418 -179.9337 0.0247 -179.9573 179.9188 -0.0632 -0.4546 179.5576 -178.6988 0.6955 1.1165 -179.4891 179.0428 -2.4459 -0.771 177.7403 -0.7075 179.4293 179.9094 0.0462 0.0277 179.7349 -178.4722 1.235 -179.6007 0.2658 0.0272 179.8937 179.9825 0.2708 0.3248 -179.3869 179.9107 -0.11 -0.0468 179.9325 -179.7825 0.1918 0.1699 -179.8558 179.9105 -0.0911 -0.0688 179.9297 -179.872 0.109 0.1294 -179.8896 2.7198 -179.0625 -175.1957 3.0219 179.9682 -0.0501 -0.0446 179.9371 -179.9529 0.0069 0.0585 -179.9816 0.003 179.9898 -179.9784 0.0084 -0.0305 179.9651 -179.9889 0.0067 0.0253 -179.9883 -179.9615 0.0249 -0.0115 -179.9979 179.9929</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-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 =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="6.240973"
                                 y3="-0.370501"
                                 z3="1.312271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.389006"
                                 y3="3.856796"
                                 z3="-0.065519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.2045"
                                 y3="-0.933623"
                                 z3="0.410082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.416195"
                                 y3="-0.513656"
                                 z3="2.743623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.334229"
                                 y3="1.388892"
                                 z3="1.18969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.747135"
                                 y3="-1.980257"
                                 z3="-0.234946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.26536"
                                 y3="-1.264114"
                                 z3="-0.02575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.230384"
                                 y3="-3.348001"
                                 z3="-1.199435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.640538"
                                 y3="1.580198"
                                 z3="-1.112375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.031734"
                                 y3="-0.273905"
                                 z3="-0.153896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.017703"
                                 y3="-4.015971"
                                 z3="-1.216995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.491454"
                                 y3="-2.818719"
                                 z3="-1.239761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-4.81783"
                                 y3="0.891373"
                                 z3="0.265142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.644048"
                                 y3="-0.773158"
                                 z3="0.864924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.650764"
                                 y3="-0.869036"
                                 z3="1.851959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.325356"
                                 y3="-1.020515"
                                 z3="-0.478038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.036949"
                                 y3="-1.465358"
                                 z3="0.15679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.346884"
                                 y3="-1.211709"
                                 z3="1.508021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.023752"
                                 y3="-1.368414"
                                 z3="-0.839706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.103426"
                                 y3="2.087549"
                                 z3="0.030623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.542917"
                                 y3="-1.742033"
                                 z3="-0.366897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.577503"
                                 y3="-0.814427"
                                 z3="-0.114494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.910892"
                                 y3="-1.11931"
                                 z3="-0.381294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.915813"
                                 y3="-3.028097"
                                 z3="-0.923838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.213482"
                                 y3="-2.427386"
                                 z3="-0.939753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.849135"
                                 y3="3.848078"
                                 z3="-1.723126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.505737"
                                 y3="2.583562"
                                 z3="-2.095297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.970293"
                                 y3="1.727798"
                                 z3="0.512145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.183338"
                                 y3="1.254872"
                                 z3="1.042167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.781215"
                                 y3="3.102129"
                                 z3="0.271133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.205404"
                                 y3="2.162636"
                                 z3="1.329407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.815926"
                                 y3="3.993501"
                                 z3="0.556936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.025675"
                                 y3="3.527859"
                                 z3="1.085756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.902578"
                                 y3="-0.678265"
                                 z3="2.902838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.100718"
                                 y3="-0.937273"
                                 z3="-1.253477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.570346"
                                 y3="-1.279562"
                                 z3="2.269118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.772683"
                                 y3="-1.556706"
                                 z3="-1.883029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.674748"
                                 y3="1.922338"
                                 z3="2.003638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.319435"
                                 y3="0.170498"
                                 z3="0.305285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.820514"
                                 y3="4.750583"
                                 z3="-2.305409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.1383"
                                 y3="2.267548"
                                 z3="-3.068814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.022327"
                                 y3="-3.896877"
                                 z3="-1.065558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.335331"
                                 y3="-4.893993"
                                 z3="-1.603691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.671624"
                                 y3="-3.72925"
                                 z3="-1.635082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.272203"
                                 y3="-2.196067"
                                 z3="-1.090713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.319763"
                                 y3="0.191396"
                                 z3="1.232064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.833635"
                                 y3="3.458867"
                                 z3="-0.133347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.146183"
                                 y3="1.803402"
                                 z3="1.744675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.678983"
                                 y3="5.058117"
                                 z3="0.369855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.826407"
                                 y3="4.230695"
                                 z3="1.309597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H17N9O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.40309999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17N9O2S2/c21-18-16(27-25-13-4-2-1-3-5-13)12-17(19(22)24-18)28-26-14-6-8-15(9-7-14)33(30,31)29-20-23-10-11-32-20/h1-12,29H,21-22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,18,19,15,16,27,26,22,28,17,14,23,21,25,24,20,12,11,9,8,13,6,10,7,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2,27.2,28.2,30.1,31.1/rA:50SSO1O1NN2N2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;;;;s10;s1;s14;s14;s6;s15s17;s16s17;s2s5s9;s7;s21;s10s22;s8s11s21;s8s12s23;s2;s9s26;s13;s28;s28;s29;s30;s31s32;s15;s16;s18;s19;s5;s22;s26;s27;s11;s11;s12;s12;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">22.8767 -9.1350 7.1207</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.5941 23.0443 -2.4503 22.8767 -9.1350 7.1207</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1039.4549 -89.2433 -94.4911 -150.9950 98.7723 -54.2993 -91.3973 -22.9977 -75.5026 -12.4742</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-33898.0513 -5810.5833 -1738.6338 460.5001 -808.8991 -467.4694 -152.0737 -361.8095 -255.3123 -5824.5745 -5967.9789 -1294.7671 334.2347 -106.5332 73.9324</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.732564"
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                                 z3="1.517441">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="9.248576"
                                 y3="2.044637"
                                 z3="-0.891404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.717081"
                                 y3="-0.128667"
                                 z3="1.858736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <bond atomRefs2="a29 a31" order="S"/>
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                           <bond atomRefs2="a30 a47" order="S"/>
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                           <bond atomRefs2="a33 a50" order="S"/>
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                        <formula concise="C20H17N9O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.40309999999965</scalar>
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                        <formula convention="iupac:inchi"
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                  <module cmlx:templateRef="l202.distmat">
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3.929825 9.736309 6.642603 10.466531 9.603480 0.000000 2.814888 6.779712 4.011894 3.056660 3.983381 3.784885 4.175458 7.897673 5.241864 8.715119 6.399805 9.737494 8.455107 1.407681 0.000000 2.826590 5.793358 3.277609 4.137008 3.542625 3.722566 4.773276 7.873857 3.527743 9.681282 5.842029 10.041929 9.738896 1.405970 2.486145 0.000000 4.649825 8.025199 5.422719 5.386861 5.453298 1.426541 2.315040 5.669535 5.830011 7.221609 3.971006 7.713812 7.303758 2.776652 2.451574 2.460065 0.000000 4.125222 7.894932 5.168528 4.456830 5.118810 2.519532 2.771541 6.516117 6.065444 7.370223 5.149525 8.331864 7.195079 2.410407 1.405656 2.856359 1.425775 0.000000 4.129802 7.068554 4.624927 5.249193 4.780702 2.414150 3.596544 6.481663 4.670502 8.478878 4.435269 8.678439 8.653762 2.401818 2.841296 1.407996 1.423105 2.468377 0.000000 2.908759 1.888800 3.168755 4.057669 1.372180 7.410938 8.362885 11.469324 1.336043 13.162958 9.410043 13.621152 13.101607 3.863344 5.035884 3.940259 6.139736 6.068429 5.197008 0.000000 8.163118 11.510862 8.967427 8.620177 8.901476 2.325369 1.393600 2.490847 9.267050 3.794557 2.440073 4.175337 4.236465 6.312059 5.568720 6.019136 3.601239 4.164217 4.739052 9.627843 0.000000 9.044771 12.551867 9.947343 9.286543 9.841027 3.596797 2.387820 2.855869 10.436539 2.521269 3.702892 3.688052 2.821859 7.253307 6.307945 7.160081 4.700527 4.928141 5.967805 10.683276 1.417803 0.000000 10.427050 13.860188 11.296231 10.691250 11.183706 4.779437 3.691811 2.480369 11.685715 1.411552 4.170985 2.428740 2.304107 8.618343 7.706258 8.444329 5.997717 6.319908 7.190516 11.988379 2.456720 1.404907 0.000000 8.956009 12.010507 9.613833 9.615472 9.578124 2.882408 2.561457 1.365939 9.599645 4.213530 1.359272 3.581771 5.016037 7.082868 6.571110 6.515760 4.307533 5.205850 5.129623 10.136504 1.471850 2.464098 2.811719 0.000000 10.965205 14.177055 11.719201 11.421390 11.633690 4.991108 4.203075 1.359942 11.850185 2.426295 3.576943 1.364510 3.610923 9.106054 8.374836 8.709601 6.359705 6.969298 7.360202 12.301207 2.810863 2.449121 1.458958 2.342960 0.000000 5.173116 1.784688 4.779188 6.353832 3.879677 9.347537 10.444514 13.202400 2.367203 15.285727 10.994389 15.449472 15.342018 6.137095 7.427233 5.863046 8.195832 8.368113 7.023806 2.528002 11.622652 12.793133 14.036552 11.912695 14.174604 0.000000 4.657305 2.629531 4.251483 6.065156 3.580629 8.151034 9.305484 11.928594 1.387128 14.152717 9.687639 14.201213 14.278388 5.264866 6.605547 4.752372 7.068649 7.403468 5.819201 2.264904 10.437889 11.658213 12.869377 10.651473 12.940611 1.391187 0.000000 12.504826 16.201636 13.547586 12.330187 13.369829 7.776347 6.477895 6.010392 14.351314 2.317110 7.738870 4.839497 1.429139 10.895238 9.693662 11.101341 8.683924 8.486618 10.050438 14.397073 5.664044 4.250662 3.603430 6.386437 4.742543 16.678552 15.642424 0.000000 13.799848 17.436713 14.809376 13.688981 14.629986 8.789044 7.538139 6.387631 15.506797 2.818452 8.381077 4.734103 2.538897 12.142311 10.986064 12.256370 9.809649 9.733715 11.134525 15.615194 6.555529 5.194168 4.229970 7.025454 5.037100 17.843182 16.768719 1.425413 0.000000 12.495692 16.273264 13.600758 12.136780 13.408190 8.340684 7.012005 7.177362 14.600924 3.581719 8.690013 6.213441 2.400990 11.014113 9.723619 11.394297 9.062850 8.642893 10.471779 14.521699 6.436585 5.034027 4.704768 7.369500 5.982468 16.892080 15.933222 1.421730 2.461387 0.000000 14.949348 18.625993 15.990386 14.739122 15.796209 10.130110 8.857435 7.782988 16.772270 4.221351 9.787523 6.035458 3.796484 13.344294 12.139617 13.530850 11.099888 10.935312 12.448116 16.825927 7.927701 6.547031 5.632114 8.431416 6.428183 19.098310 18.053549 2.449301 1.406871 2.826197 0.000000 13.762906 17.549264 14.885917 13.319017 14.679844 9.749684 8.420680 8.445591 15.945444 4.769011 10.056936 7.254663 3.712936 12.334471 11.018652 12.762217 10.452615 9.984746 11.865474 15.823898 7.834969 6.426559 6.001056 8.723894 7.195273 18.219865 17.286963 2.455830 2.838042 1.409997 2.452785 0.000000 14.939506 18.685956 16.033045 14.575828 15.826495 10.567127 9.253093 8.713537 16.983765 5.027018 10.553082 7.182570 4.258401 13.439264 12.161526 13.769721 11.396440 11.054974 12.788176 16.930298 8.494744 7.079022 6.391472 9.196121 7.388644 19.282444 18.303390 2.833763 2.453561 2.446090 1.419110 1.414902 0.000000 2.911217 6.941757 4.247447 2.535182 4.144627 4.702014 4.875967 8.662531 5.795401 9.085372 7.333532 10.361157 8.672043 2.174568 1.094724 3.463933 3.457685 2.191212 3.935421 5.351728 6.246083 6.797766 8.201448 7.375384 9.011494 7.819258 7.157042 9.817738 11.165557 9.688167 12.238934 10.916984 12.133452 0.000000 2.947794 5.148929 2.974401 4.488609 3.372521 4.604572 5.747675 8.611802 2.697643 10.650429 6.454854 10.845252 10.765250 2.181846 3.469741 1.094272 3.461821 3.950094 2.191248 3.381668 6.928437 8.132443 9.376813 7.276768 9.538640 4.977771 3.793841 12.141204 13.269805 12.467049 14.561142 13.840274 14.831303 4.352660 0.000000 4.997564 8.826682 6.109126 5.049842 5.994609 2.760727 2.460175 6.235747 7.107221 6.574978 5.251193 7.824840 6.273172 3.416319 2.182926 3.949001 2.174441 1.093018 3.449404 7.033096 3.765757 4.246836 5.650998 5.020299 6.483707 9.388857 8.458599 7.515702 8.803328 7.599314 9.963240 8.925744 10.024635 2.551650 5.042864 0.000000 5.003723 7.491044 5.289043 6.246093 5.478392 2.593551 3.912789 6.175159 4.914611 8.611561 3.945547 8.463763 8.946009 3.405984 3.935475 2.177567 2.174404 3.451930 1.094477 5.671495 4.817170 6.162804 7.255830 4.883482 7.205808 7.192071 5.889395 10.367608 11.354913 10.919885 12.708356 12.326915 13.160092 5.029761 2.538494 4.339223 0.000000 2.492748 2.931489 3.533001 2.774735 1.035003 7.514206 8.193739 11.634135 3.288078 12.758962 9.822525 13.611261 12.502426 3.709500 4.421316 4.441020 6.167285 5.638881 5.649307 2.051457 9.527354 10.369544 11.727456 10.299774 12.269569 4.316934 4.310119 13.696986 14.991367 13.637084 16.105831 14.861880 16.052886 4.331991 4.367635 6.402375 6.414836 0.000000 8.755993 12.412728 9.749781 8.812448 9.621369 3.911860 2.586295 3.949667 10.457690 2.803916 4.602600 4.587177 2.568000 7.053527 5.954368 7.174189 4.749864 4.652011 6.121930 10.572183 2.173145 1.093798 2.166775 3.464318 3.450885 12.802138 11.737889 3.934069 5.100119 4.431892 6.356682 5.841756 6.674830 6.283427 8.208138 3.790322 6.498864 10.058772 0.000000 6.221157 2.518974 5.726251 7.363148 4.934968 10.350157 11.472784 14.130187 3.407478 16.307553 11.895511 16.394064 16.390589 7.213590 8.512489 6.895757 9.231299 9.443528 8.024649 3.600046 12.625837 13.818713 15.043613 12.859291 15.136238 1.087934 2.233984 17.733680 18.884882 17.964027 20.148309 19.294730 20.348666 8.900359 5.970103 10.469189 8.122549 5.294999 13.853763 0.000000 5.397054 3.688249 4.856940 6.901053 4.509093 8.198707 9.425726 11.772539 2.138748 14.234746 9.478671 14.080350 14.456006 5.757274 7.117528 5.002032 7.242292 7.767636 5.901787 3.267451 10.472400 11.757748 12.908282 10.539282 12.859960 2.198297 1.090624 15.846881 16.917831 16.226563 18.235480 17.602268 18.563555 7.783487 3.963921 8.842633 5.772758 5.316594 11.933902 2.678420 0.000000 7.455876 10.245184 7.963490 8.365351 7.996031 1.789482 2.525489 3.260785 7.731556 6.120073 1.046219 5.576958 6.737701 5.622386 5.460355 4.796051 3.010907 4.279779 3.389700 8.391846 2.541048 3.945826 4.710456 2.037792 4.378882 10.012323 8.714806 8.155639 8.935722 8.976150 10.332510 10.371904 10.989110 6.435962 5.418892 4.533707 2.928681 8.818649 4.666572 10.931818 8.547457 0.000000 9.239194 11.781946 9.657963 10.197681 9.686646 3.582577 3.985038 2.517512 9.197440 6.101176 1.020409 4.747002 7.019446 7.429759 7.300969 6.508881 4.852311 6.098073 5.124088 9.972829 3.366848 4.516450 4.749376 2.055619 3.871213 11.382574 10.045934 8.352784 8.860163 9.396212 10.263297 10.732247 11.126362 8.267702 7.001641 6.253960 4.463903 10.537117 5.486443 12.230634 9.734907 1.841463 0.000000 12.816518 15.830328 13.483540 13.374944 13.407529 6.754083 6.151415 2.529563 13.405943 3.736107 4.762947 1.017666 5.050422 10.944533 10.318813 10.403010 8.169437 8.919339 9.011146 13.970278 4.766715 4.511150 3.358408 3.889318 2.067135 15.678562 14.398961 5.818162 5.601947 7.206279 6.843334 8.208294 8.054925 11.010871 11.135488 8.506190 8.677225 14.094091 5.478753 16.588167 14.204282 5.749697 4.612641 0.000000 12.877547 16.152060 13.674619 13.221669 13.561825 6.993914 6.090631 3.251465 13.868452 2.284424 5.573647 1.021203 3.549761 11.037184 10.208844 10.716325 8.328058 8.809389 9.384238 14.280343 4.730733 3.956612 2.564195 4.387261 2.048174 16.193020 14.971215 4.106997 3.812436 5.518994 5.067487 6.450335 6.265473 10.748854 11.568992 8.197259 9.253447 14.149022 4.682435 17.158442 14.898005 6.418393 5.722225 1.789511 0.000000 13.950321 17.497653 14.905937 13.965582 14.738590 8.623139 7.444068 5.757408 15.455117 2.538523 7.896582 3.868413 2.796879 12.225615 11.149265 12.213913 9.753960 9.837238 11.017360 15.653077 6.319946 5.056575 3.881331 6.566092 4.399126 17.798131 16.675105 2.178347 1.094069 3.447116 2.184219 3.931993 3.452024 11.431289 13.188208 8.979583 11.133085 15.164948 5.195387 18.820193 16.756404 8.552730 8.269889 4.659241 2.886640 0.000000 11.570860 15.383951 12.702212 11.142098 12.511607 7.782475 6.458083 7.197024 13.798926 3.865316 8.447967 6.582391 2.557398 10.156060 8.831413 10.627060 8.368967 7.824096 9.789887 13.659612 6.083577 4.745219 4.731490 7.183394 6.125630 16.066077 15.148645 2.164931 3.441575 1.094960 3.920757 2.192176 3.449369 8.727404 11.712041 6.755250 10.321722 12.702454 3.953013 17.144581 15.490223 8.610277 9.237614 7.597413 6.020855 4.333176 0.000000 15.937262 19.575575 16.956697 15.771479 16.762265 10.947172 9.705559 8.276148 17.668346 4.909881 10.396364 6.322124 4.701222 14.299701 13.123874 14.427570 11.980684 11.889849 13.301938 17.763749 8.691520 7.350377 6.309274 9.055502 6.917712 19.999941 18.929820 3.443621 2.171257 3.922138 1.095959 3.443573 2.180503 13.260798 15.440496 10.942348 13.502746 17.095901 7.267434 21.040666 19.075020 11.015483 10.788102 7.018186 5.310375 2.518773 5.016714 0.000000 13.905709 17.715817 15.060355 13.337288 14.846151 10.308240 8.981695 9.350385 16.245931 5.724475 10.834848 8.282928 4.575270 12.581506 11.226048 13.118628 10.891215 10.292667 12.313183 16.039859 8.533270 7.151839 6.879211 9.526469 8.141136 18.481366 17.606880 3.447561 3.933289 2.174496 3.446558 1.095248 2.180831 11.018118 14.207898 9.210727 12.851973 14.957630 6.448191 19.562286 17.980821 11.072816 11.561278 9.251046 7.507804 5.027235 2.530403 4.349406 0.000000 15.917947 19.673380 17.024746 15.497831 16.809766 11.652194 10.335160 9.777638 18.019117 6.104339 11.643322 8.170671 5.353642 14.453190 13.156803 14.818931 12.460529 12.081120 13.857817 17.935291 9.589780 8.173700 7.478181 10.285588 8.443444 20.306976 19.346471 3.929370 3.443470 3.439423 2.183747 2.181425 1.095612 13.085374 15.885778 11.038281 14.244642 17.004687 7.753068 21.375905 19.623699 12.084596 12.205491 9.008453 7.224436 4.356314 4.359792 2.509268 2.514205 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2524069 0.0293346 0.0269266</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= 332 334 334 334 334 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28920 NPrTT= 147895 LenC2= 17936 LenP2D= 53302.</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= 380 RedAO= T EigKep= 6.52D-04 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 330 331 331 331 331 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2208.59919332881</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2208.29822882414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.300964504671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.06629752006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.768068695919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.02034510931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045952410750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.27925914939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258914040080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.36445687113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085197721744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37156879403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007111922896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37311432533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001545531306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37341985868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000305533344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37342989829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010039612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37343526834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005370056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37328564145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000149626891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37330208720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016445747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37330003633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002050871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37330232837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002292037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37330238596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37330238853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37330238874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37330238881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.37330238881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-2209.37330239</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">2.202970560885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.171454029735e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.038040773041e+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=      456410 IEndB=      456410 NGot=   402653184 MDV=   402358195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402358195 LenY=   402213354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.10059262e+00 1.74045677e-02 -8.93931294e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 16 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.081093041 0.078591414 -0.021829372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015114342 0.026418413 0.031653670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.128311509 -0.078915173 -0.126626738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020464272 -0.022808782 0.179993427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073232 0.044979242 -0.002784148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047008553 -0.036491859 -0.016311716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039145672 0.035755258 0.015129341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004173134 0.006654274 0.003049594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001542842 0.000060874 -0.001148543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018318717 -0.053276222 -0.016749283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006457191 0.003548024 0.002177608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002250899 0.006834956 0.002716937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012719036 0.053518461 0.013210758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063017400 -0.014959054 -0.019027561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007215281 0.005405803 0.017215211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012779047 -0.000328810 -0.016144355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018164245 -0.006413126 -0.003949041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006900616 0.000295558 -0.000294788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001886782 -0.002624821 -0.000890173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007083414 -0.007223175 -0.017504664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003238791 0.003767385 0.002545062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003663652 0.005339782 0.002690929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013713190 -0.000934629 -0.001093801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013756030 -0.011066878 -0.006299340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007106370 -0.009144446 -0.002447843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003558710 0.004809662 -0.013447331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005134705 -0.026135738 -0.001949785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016249021 -0.010479922 -0.003488201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001599624 -0.009147188 -0.000294574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006196473 0.001942916 0.000266492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007964722 -0.005114663 0.003109556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001727582 0.010650140 -0.003445635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008535309 0.008057516 0.002025781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001213584 -0.000235318 -0.001329532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145889 0.000875770 0.004621166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002383354 -0.000894104 0.001599856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001210123 -0.001739444 -0.001977038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002180694 -0.012057671 -0.000619947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000512572 -0.004264362 -0.001518681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049360 0.007474137 -0.003830760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000362943 0.002320562 -0.002418241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007550924 0.010012435 0.004581905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009578706 -0.004654643 -0.002799007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004276956 -0.008535532 -0.002865633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002837652 0.010098492 0.003861611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001359358 -0.004500452 0.000424662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003462110 -0.001157357 -0.000312433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003758875 -0.001334484 0.002018243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000381864 0.003958269 -0.000879859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003369499 0.003068510 0.001386211</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.179993427</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027404920</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">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">-2209.47449232397</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47443670456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055619411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47454090663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104202072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47454950400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008597372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47452230674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027197262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47455209057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029783832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47455384248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001751903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47455386140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47455386193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47455386211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47455386213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-2209.47455386</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.200851535101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.150082931472e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.933080625541e+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=      456410 IEndB=      456410 NGot=   402653184 MDV=   402358195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402358195 LenY=   402213354</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">
                  <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="380">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="380">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="380">-88.293734 -88.132761 -18.778656 -18.777721 -14.053779 -14.049517 -14.048365 -14.047114 -14.041790 -14.036878 -14.028818 -14.020935 -14.008285 -10.008427 -10.008314 -10.007229 -9.965311 -9.959191 -9.957235 -9.951653 -9.950832 -9.948984 -9.945042 -9.937634 -9.935901 -9.934373 -9.930513 -9.926443 -9.921439 -9.920867 -9.919073 -9.918131 -9.917791 -7.885706 -7.733923 -5.905954 -5.903655 -5.902439 -5.755364 -5.751523 -5.745758 -0.977428 -0.952923 -0.948128 -0.917248 -0.912160 -0.889463 -0.873814 -0.839611 -0.818771 -0.814246 -0.796478 -0.775135 -0.751825 -0.744659 -0.717288 -0.704963 -0.690605 -0.686408 -0.670973 -0.658216 -0.633559 -0.617491 -0.595210 -0.584196 -0.570374 -0.564247 -0.557335 -0.549870 -0.529351 -0.519342 -0.516795 -0.514212 -0.488271 -0.483410 -0.477636 -0.474778 -0.464772 -0.447189 -0.446053 -0.441000 -0.428831 -0.428394 -0.419636 -0.416257 -0.414509 -0.409649 -0.402005 -0.400521 -0.396727 -0.395011 -0.389653 -0.386492 -0.377516 -0.374796 -0.373544 -0.372239 -0.349363 -0.344183 -0.339807 -0.337401 -0.335913 -0.327565 -0.321520 -0.321411 -0.310723 -0.293053 -0.284462 -0.277855 -0.263235 -0.259500 -0.256787 -0.255086 -0.249963 -0.247301 -0.242033 -0.241611 -0.239811 -0.237301 -0.226066 -0.205989 -0.199227 -0.192913 -0.191659 -0.138470 -0.129347 -0.113961 -0.068714 -0.060295 -0.052605 -0.049493 -0.047473 -0.033546 -0.029974 -0.021511 -0.001145 -0.000325 0.007993 0.016480 0.033980 0.052398 0.072425 0.074982 0.086437 0.088142 0.093226 0.096558 0.100340 0.103429 0.110762 0.119855 0.122938 0.123665 0.132071 0.133051 0.140529 0.145146 0.146077 0.148924 0.156375 0.159700 0.165611 0.176525 0.180375 0.182594 0.192061 0.198824 0.203822 0.212327 0.225194 0.225531 0.229039 0.236261 0.244903 0.245888 0.251174 0.255045 0.258395 0.262262 0.266777 0.267427 0.269252 0.272405 0.275415 0.279208 0.291286 0.292284 0.298949 0.305663 0.308801 0.311344 0.318679 0.320586 0.322477 0.324046 0.325952 0.332192 0.333895 0.337089 0.338473 0.340619 0.350281 0.351242 0.354973 0.358372 0.363249 0.363895 0.368218 0.370765 0.374894 0.378391 0.382606 0.387057 0.389385 0.390340 0.392208 0.394916 0.397228 0.402546 0.404973 0.408418 0.409746 0.412933 0.414987 0.417494 0.422620 0.424229 0.428189 0.431019 0.435865 0.445850 0.446833 0.450484 0.459195 0.463241 0.468413 0.470961 0.474497 0.477206 0.485587 0.504308 0.524457 0.530257 0.540834 0.546240 0.551046 0.559309 0.570386 0.572957 0.581158 0.586680 0.587545 0.595034 0.597916 0.599636 0.604958 0.611945 0.612294 0.620083 0.622953 0.623332 0.632872 0.637023 0.643209 0.646233 0.653386 0.655951 0.666183 0.673570 0.680928 0.683277 0.690648 0.699704 0.706039 0.715638 0.737828 0.742342 0.749968 0.758615 0.765270 0.778202 0.791926 0.797589 0.799266 0.819044 0.825698 0.840003 0.854866 0.868333 0.871547 0.882018 0.894825 0.910543 0.914311 0.921285 0.929936 0.935076 0.939283 0.963271 0.980246 0.981205 0.987219 0.993972 0.999827 1.010756 1.023545 1.042091 1.043969 1.056223 1.062053 1.070009 1.086336 1.100102 1.108639 1.121925 1.124989 1.167771 1.189935 1.207500 1.220729 1.229175 1.250979 1.256279 1.282457 1.291465 1.334338 1.341870 1.353298 1.389286 1.432594 1.439039 1.459873 1.471334 1.482765 1.494511 1.513708 1.551570 1.573040 1.597614 5.066874 5.072511 5.077875 5.093024 5.135687 5.177374 7.339052 7.391677 22.258993 22.264889 22.278657 22.345522 22.422146 22.510295 22.527456 22.532814 22.543853 22.553054 22.579105 22.601423 22.610249 22.620748 22.623286 22.658578 22.694660 22.726732 22.756986 22.758468 31.441033 31.458036 31.476608 31.488554 31.495827 31.496357 31.550452 31.581309 31.605998 41.407876 41.434851 191.581577 191.637998</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="380">121.097852 121.096031 29.118796 29.118790 22.045354 22.045451 22.047011 22.045663 22.045587 22.045053 22.044214 22.046177 22.045531 15.956256 15.956510 15.956923 15.953282 15.955257 15.953631 15.956387 15.953397 15.955402 15.955156 15.954415 15.954362 15.953116 15.954428 15.954416 15.956281 15.955954 15.955943 15.954867 15.954845 18.405873 18.392463 17.467388 17.474115 17.476862 17.455370 17.460132 17.470338 2.596376 2.010875 2.067374 1.915213 1.894402 2.862859 1.939413 1.978205 1.966597 1.609663 1.610741 1.777072 1.793862 2.168011 1.856437 1.643326 1.763138 1.748821 1.952259 2.029642 1.846868 2.321912 1.570405 1.577606 1.644781 1.715853 1.516443 1.648909 1.515224 1.681636 1.442759 1.516560 1.507852 1.418074 1.579014 1.532945 1.573959 1.553757 1.980975 1.540772 1.556378 1.571609 1.638410 1.128024 1.406019 1.536077 1.465011 2.030553 1.378524 1.739097 1.287403 1.194799 1.410482 1.619220 1.445302 1.468137 1.172202 1.754971 1.888753 1.667808 1.214198 1.478212 1.364302 1.570774 1.485502 1.309996 1.490247 2.038934 1.768919 1.503816 2.146703 1.622825 1.793464 2.252253 1.897870 1.934387 1.187905 1.585035 1.617748 1.832917 2.001834 1.580634 1.973046 2.511236 2.036043 1.869401 2.655276 1.434290 1.873829 1.491732 1.676117 2.010709 2.089562 1.937527 2.773396 2.032128 2.024377 2.670006 2.440060 1.433653 1.441846 1.581391 1.231542 1.895537 1.861665 1.370243 1.373801 2.103858 1.415972 1.542777 1.309782 1.231048 1.276927 1.369667 1.603419 1.633721 1.534228 1.563754 1.729814 1.793375 1.666848 2.089516 1.608182 1.687147 1.723576 1.240058 1.354120 1.522398 1.525264 1.723119 1.654536 1.329341 1.459588 1.325701 1.684268 1.389733 1.491688 1.430987 1.380591 1.569334 1.399887 1.672941 1.960217 2.088997 1.600290 1.609256 1.678571 1.698476 1.362676 1.463485 1.460552 1.403210 1.470480 1.454839 1.610662 1.566759 1.413451 1.565507 1.600388 1.833145 1.725381 1.919037 1.639045 1.928004 2.029680 1.775869 2.010622 2.123141 1.587865 1.545399 2.438440 1.995512 1.726591 2.212312 1.668525 2.125953 1.843840 2.342885 2.079813 1.851112 2.423502 2.029887 2.105628 1.846387 2.184491 2.373065 2.468171 2.393345 2.697445 2.394573 2.264726 2.226012 2.001997 2.448490 1.530266 1.920483 2.156816 2.318082 2.274761 2.424571 2.205791 1.935199 2.628333 2.348754 2.618522 3.168118 2.116436 2.429042 2.573374 2.113175 2.329152 2.659254 2.782944 2.638798 2.687673 2.990150 2.340845 2.389997 2.293461 2.594416 2.272961 2.579735 2.106084 2.269645 2.187001 2.056301 2.333506 2.513409 2.230091 2.278018 2.419879 2.338912 2.419421 2.224771 2.347943 2.235860 2.549013 2.600973 2.543469 2.658220 2.696063 2.600642 2.702903 2.731886 2.624331 2.593184 2.921517 2.809318 2.523613 2.564388 2.882600 2.809824 2.980524 2.956790 2.704735 2.872981 2.767515 2.777905 2.888184 2.825374 2.994412 2.933487 2.971445 2.763177 2.875544 2.809247 2.963769 2.815219 3.021642 3.004721 2.798138 2.826192 2.731886 2.648665 2.918008 2.607001 2.812806 2.652822 2.551121 3.095446 2.773182 2.722577 2.752236 3.772872 2.944474 3.159597 3.313179 4.520870 3.976003 3.804172 3.169911 3.104110 3.853807 3.849207 4.055691 4.157148 4.465457 4.253603 13.868288 13.851072 13.830605 13.890066 13.861710 13.873347 29.733001 29.756441 57.409659 57.412132 57.416468 57.399737 57.401766 57.415728 57.411032 57.410396 57.406454 57.406786 57.400364 57.394281 57.394228 57.392532 57.392214 57.396104 57.397439 57.389074 57.381238 57.383574 80.075716 80.068593 80.087098 80.090356 80.071557 80.072647 80.070655 80.042173 80.041844 105.856548 105.852769 495.208942 495.361476</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.200851535101D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT39147.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T10:49:58.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="380">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="380">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="380">0.74110 1.22727 0.97897 1.00402 1.15373 0.61122 1.79740 1.79607 1.79640 0.20923 0.20865 0.20992 0.70356 0.69436 0.68220 0.46307 0.32220 0.48194 0.74109 1.22727 0.97849 1.00725 1.10067 0.83828 1.79297 1.79941 1.80210 0.21124 0.21014 0.21008 0.63366 0.71852 0.74779 0.43350 0.58378 0.69865 1.13290 0.85886 0.98509 1.01720 1.09850 0.97080 1.17747 0.41940 0.36153 0.46882 1.13288 0.85887 0.98267 1.01267 1.21818 0.99833 1.03789 0.49285 0.39417 0.40183 1.15975 0.83046 0.86641 0.85063 1.08268 0.92382 0.92317 0.32625 0.17616 0.30066 1.15982 0.83016 0.88158 0.85944 0.88303 1.00228 0.99334 0.01050 0.31227 0.31673 1.15992 0.82999 0.90131 0.82551 0.89121 0.98378 0.97522 -0.02642 0.26234 0.26416 1.15960 0.83049 0.87302 0.72501 0.90434 1.03615 1.03371 -0.13147 0.31241 0.31329 1.15976 0.83036 0.88939 0.73857 1.08415 0.95535 0.88535 0.22277 0.07071 0.17616 1.15985 0.83009 0.89018 0.83758 1.09796 0.88567 0.88681 0.26922 0.14185 0.14456 1.15916 0.83113 0.82963 0.77545 1.01653 1.05522 1.05802 0.19632 0.33898 0.34378 1.15907 0.83128 0.82347 0.75298 0.98236 1.08358 1.08520 0.17979 0.34873 0.35258 1.15994 0.82999 0.89935 0.86622 1.09945 0.87063 0.87217 0.26449 0.13150 0.13376 1.17446 0.81388 0.75403 0.59073 0.80447 0.88419 0.88058 -0.04928 0.09711 0.11790 1.17439 0.81403 0.75437 0.56163 0.89774 0.86772 0.84910 -0.08294 0.19526 0.20803 1.17439 0.81403 0.75824 0.54189 0.96547 0.83035 0.81845 0.10360 0.07498 0.08348 1.17444 0.81402 0.77525 0.33257 0.87593 0.85216 0.83918 -0.05035 0.03894 0.06916 1.17436 0.81408 0.75439 0.54854 0.94994 0.84147 0.82518 0.10574 0.13717 0.14794 1.17439 0.81404 0.75548 0.55369 0.90703 0.85828 0.84452 0.04163 0.20368 0.21463 1.17454 0.81420 0.77719 0.43498 0.81260 0.86488 0.84164 0.11784 0.12619 0.16385 1.17427 0.81406 0.75943 0.34876 0.88224 0.86828 0.86728 -0.03687 0.12027 0.12492 1.17439 0.81394 0.75869 0.58002 0.91756 0.84570 0.84169 0.04006 0.17141 0.17199 1.17425 0.81409 0.75752 0.33800 0.87739 0.87223 0.87269 0.03057 0.09060 0.09429 1.17446 0.81403 0.78252 0.26870 0.86892 0.83350 0.83137 -0.02614 0.18476 0.18599 1.17445 0.81401 0.78171 0.28391 0.85990 0.83939 0.83712 -0.07037 0.20147 0.20074 1.17446 0.81421 0.76326 0.59822 0.95630 0.80832 0.83024 0.20051 0.09870 0.23722 1.17443 0.81429 0.77440 0.39974 0.83813 0.91768 0.83375 0.09431 0.12770 0.17573 1.17442 0.81405 0.77244 0.34561 0.86255 0.85515 0.85714 0.01786 0.06227 0.05876 1.17438 0.81410 0.75528 0.52715 0.90629 0.85126 0.85391 0.01324 0.19804 0.19804 1.17442 0.81405 0.75829 0.54931 0.94894 0.82495 0.82735 0.12347 0.16032 0.16025 1.17442 0.81415 0.75656 0.52582 0.93645 0.83193 0.83420 0.10560 0.11109 0.10960 1.17442 0.81417 0.75685 0.51888 0.90969 0.84694 0.84914 -0.05644 0.19504 0.19370 1.17444 0.81416 0.75882 0.53365 0.93373 0.82928 0.83089 0.09786 0.13455 0.13003 0.50585 0.20480 0.50373 0.19883 0.50782 0.20549 0.51189 0.23976 0.48819 0.19914 0.50460 0.19605 0.50446 0.22256 0.51105 0.22853 0.45089 0.15981 0.48784 0.19301 0.48707 0.18408 0.47947 0.17203 0.51253 0.23836 0.51176 0.23482 0.51533 0.25664 0.51526 0.25155 0.51523 0.25240</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.918688 0.265101 -0.490568 -0.530338 -0.439985 -0.249139 -0.067024 -0.056548 -0.012558 -0.143776 -0.604214 -0.599024 -0.127496 -0.068058 -0.239302 -0.164877 0.278700 -0.298797 -0.367362 -0.127924 0.077374 -0.315471 0.078381 0.081881 0.077679 -0.481426 -0.150175 0.179738 -0.291689 -0.341349 -0.199819 -0.202390 -0.237418 0.289344 0.297439 0.286688 0.248349 0.312676 0.299354 0.272983 0.260413 0.389301 0.319157 0.328853 0.348499 0.249110 0.253420 0.228030 0.233192 0.232375</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">-2.10132710e+00 -7.19235450e-01 -1.92198939e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.3410 -1.8281 -4.8852</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4655</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.6392 -193.6557 -205.2780</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2625 -29.0574 16.2504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.2185 -7.7981 -19.4204 1.2625 -29.0574 16.2504</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-582.6046 -155.2369 -74.5377 -133.1024 -43.2433 -268.0329 -190.6115 -76.1357 -34.8866 -66.2328</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-35986.2078 -2812.9742 -2939.7385 -1079.6667 -1175.8107 -1056.6093 -779.3136 1131.3047 -809.3137 -7398.8366 -7664.7171 -844.3029 390.2597 326.2181 -636.6504</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2209.4745539</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.528E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.158E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.2362575,-5.7976722,-14.4385853,0.938616,-21.6034506,12.0817797</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H17N9O2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1013271 -0.7192354 -1.9219894</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="5.73256401"
                        y3="1.11875194"
                        z3="1.51744061">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000155250 -0.000008079 0.000001680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015159 0.000006070 -0.000019489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000023602 0.000030638 -0.000022629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000063006 -0.000013559 0.000032963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006544 0.000024606 0.000076341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000046814 0.000001116 0.000011422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026801 0.000027501 0.000043041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000018018 -0.000007065 0.000009755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016586 0.000052202 0.000080969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010344 -0.000022033 -0.000020532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000067761 -0.000043410 -0.000042918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006909 -0.000021869 -0.000004976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000036195 -0.000023805 -0.000007557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000038348 -0.000010570 -0.000064653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011643 -0.000033765 0.000068746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000092001 0.000042496 -0.000001428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000027281 0.000009052 -0.000037515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017244 -0.000004493 -0.000000518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018245 0.000010057 0.000033309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003760 -0.000117764 -0.000092051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001340 0.000011259 0.000006191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003680 0.000021878 0.000005094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012852 0.000022416 0.000031287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009488 -0.000034247 -0.000023155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001793 0.000010763 -0.000022754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008905 -0.000012285 -0.000008110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000026112 -0.000024316 -0.000043527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000047 0.000020037 0.000004827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013987 -0.000003263 0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006588 -0.000002966 -0.000007606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001915 0.000011114 0.000002543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002913 0.000000150 -0.000003502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000328 -0.000002611 -0.000006215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000038685 0.000004038 -0.000012339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000125889 0.000024431 -0.000026761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004952 0.000009081 -0.000002248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000338 -0.000003512 -0.000005324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002280 0.000030223 -0.000005965</array>
                     </property>
                     <property dictRef="cc:force">
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                        z3="2.59957731"/>
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                        z3="0.85496116"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
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                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.40309999999965</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H17N9O2S2/c21-18-16(27-25-13-4-2-1-3-5-13)12-17(19(22)24-18)28-26-14-6-8-15(9-7-14)33(30,31)29-20-23-10-11-32-20/h1-12,29H,21-22H2">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <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">000271038</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H17N9O2S2)]</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">
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                        z3="-0.8914"/>
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                        y3="-0.12867"
                        z3="1.85874"/>
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                        id="a10"
                        x3="-5.55233"
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                        z3="-0.07259"/>
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                        z3="-2.21526"/>
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                        y3="-2.31156"
                        z3="-1.98561"/>
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                        x3="-5.50147"
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                        z3="0.85496"/>
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                        id="a14"
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                        z3="0.84996"/>
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                        x3="-5.6354"
                        y3="-3.03443"
                        z3="-2.69963"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.40464"
                        y3="-1.88058"
                        z3="-1.56858"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.08001"
                        y3="-0.18694"
                        z3="0.06157"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.71579"
                        y3="2.34538"
                        z3="2.66432"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-10.19355"
                        y3="0.79455"
                        z3="1.01751"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.83023"
                        y3="3.34067"
                        z3="3.63462"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-10.06839"
                        y3="2.55488"
                        z3="2.80133"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
               </bondArray>
               <formula concise="C20H17N9O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.40309999999965</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/C20H17N9O2S2/c21-18-16(27-25-13-4-2-1-3-5-13)12-17(19(22)24-18)28-26-14-6-8-15(9-7-14)33(30,31)29-20-23-10-11-32-20/h1-12,29H,21-22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,18,19,15,16,27,26,22,28,17,14,23,21,25,24,20,12,11,9,8,13,6,10,7,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2,27.2,28.2,30.1,31.1/rA:50SSO1O1NN2N2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;;;;s10;s1;s14;s14;s6;s15s17;s16s17;s2s5s9;s7;s21;s10s22;s8s11s21;s8s12s23;s2;s9s26;s13;s28;s28;s29;s30;s31s32;s15;s16;s18;s19;s5;s22;s26;s27;s11;s11;s12;s12;s29;s30;s31;s32;s33;/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-5014.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=000271038-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">000271038</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000274 0.000049 0.079026 0.024397</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.633439e-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">3157.4226573291</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">884</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">124</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.732564"
                                 y3="1.118752"
                                 z3="1.517441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="9.248576"
                                 y3="2.044637"
                                 z3="-0.891404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.717081"
                                 y3="-0.128667"
                                 z3="1.858736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.426024"
                                 y3="2.299661"
                                 z3="2.599577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.47853"
                                 y3="2.102235"
                                 z3="-0.124889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.473896"
                                 y3="-1.023702"
                                 z3="-0.637797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.645456"
                                 y3="-0.500953"
                                 z3="-0.145828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.248124"
                                 y3="-2.454168"
                                 z3="-2.097207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="7.296665"
                                 y3="0.261467"
                                 z3="-1.427578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.552331"
                                 y3="-0.379191"
                                 z3="-0.07259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.916478"
                                 y3="-2.606833"
                                 z3="-2.215264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.578078"
                                 y3="-2.31156"
                                 z3="-1.985608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.501472"
                                 y3="0.550783"
                                 z3="0.854961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.101766"
                                 y3="0.482803"
                                 z3="0.849955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.923279"
                                 y3="1.071273"
                                 z3="1.34638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.127426"
                                 y3="-0.5477"
                                 z3="-0.106161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.668713"
                                 y3="-0.467402"
                                 z3="-0.091938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.693516"
                                 y3="0.582173"
                                 z3="0.872743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.887243"
                                 y3="-1.021005"
                                 z3="-0.575608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.46583"
                                 y3="1.427665"
                                 z3="-0.797994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.851275"
                                 y3="-0.993566"
                                 z3="-0.641262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.031646"
                                 y3="-0.427898"
                                 z3="-0.096369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.301063"
                                 y3="-0.849894"
                                 z3="-0.525629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.021206"
                                 y3="-2.034805"
                                 z3="-1.667559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.356552"
                                 y3="-1.886619"
                                 z3="-1.550656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="9.593448"
                                 y3="0.604129"
                                 z3="-1.886949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.465152"
                                 y3="-0.199408"
                                 z3="-2.016099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="-6.770208"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.040143"
                                 y3="0.58104"
                                 z3="0.839782">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.704412"
                                 y3="2.023138"
                                 z3="2.321201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-9.216132"
                                 y3="1.13416"
                                 z3="1.378665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.887729"
                                 y3="2.57224"
                                 z3="2.856307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-9.147271"
                                 y3="2.12996"
                                 z3="2.387384">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.979783"
                                 y3="1.87682"
                                 z3="2.085516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.075191"
                                 y3="-0.943371"
                                 z3="-0.483809">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                                 y3="0.992802"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.845357"
                                 y3="-1.819019"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a38"
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                                 y3="3.024584"
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                           <atom elementType="H"
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                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a41"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
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                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.404638"
                                 y3="-1.880582"
                                 z3="-1.568581">
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                           <atom elementType="H"
                                 id="a46"
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                                 y3="-0.186936"
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                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.715792"
                                 y3="2.345375"
                                 z3="2.664323">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-10.193555"
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                                 z3="1.01751">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.830229"
                                 y3="3.340674"
                                 z3="3.634619">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-10.068392"
                                 y3="2.554877"
                                 z3="2.801327">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H17N9O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.40309999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17N9O2S2/c21-18-16(27-25-13-4-2-1-3-5-13)12-17(19(22)24-18)28-26-14-6-8-15(9-7-14)33(30,31)29-20-23-10-11-32-20/h1-12,29H,21-22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,18,19,15,16,27,26,22,28,17,14,23,21,25,24,20,12,11,9,8,13,6,10,7,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2,27.2,28.2,30.1,31.1/rA:50SSO1O1NN2N2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;;;;s10;s1;s14;s14;s6;s15s17;s16s17;s2s5s9;s7;s21;s10s22;s8s11s21;s8s12s23;s2;s9s26;s13;s28;s28;s29;s30;s31s32;s15;s16;s18;s19;s5;s22;s26;s27;s11;s11;s12;s12;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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17.602269 18.563555 7.783487 3.963922 8.842633 5.772758 5.316595 11.933903 2.678419 0.000000 7.455876 10.245184 7.963490 8.365351 7.996031 1.789482 2.525489 3.260785 7.731556 6.120073 1.046220 5.576958 6.737701 5.622387 5.460355 4.796051 3.010907 4.279779 3.389699 8.391846 2.541049 3.945826 4.710457 2.037792 4.378883 10.012323 8.714806 8.155640 8.935722 8.976150 10.332511 10.371905 10.989109 6.435962 5.418892 4.533708 2.928682 8.818649 4.666572 10.931818 8.547458 0.000000 9.239195 11.781946 9.657963 10.197681 9.686647 3.582577 3.985038 2.517512 9.197440 6.101175 1.020409 4.747002 7.019446 7.429759 7.300969 6.508881 4.852311 6.098073 5.124087 9.972829 3.366848 4.516450 4.749377 2.055620 3.871213 11.382575 10.045934 8.352784 8.860163 9.396213 10.263298 10.732247 11.126361 8.267702 7.001641 6.253961 4.463903 10.537118 5.486442 12.230634 9.734907 1.841463 0.000000 12.816518 15.830328 13.483541 13.374944 13.407530 6.754083 6.151415 2.529564 13.405943 3.736108 4.762946 1.017667 5.050422 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0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H17N9O2S2</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>
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                                 id="a1"
                                 x3="-5.097688"
                                 y3="-1.690021"
                                 z3="0.801857">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-8.792886"
                                 y3="-0.661908"
                                 z3="-1.274349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.994735"
                                 y3="-1.053603"
                                 z3="1.998556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.78902"
                                 y3="-3.288649"
                                 z3="0.708875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.989053"
                                 y3="-1.22959"
                                 z3="-0.991025">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.127886"
                                 y3="1.376651"
                                 z3="0.380378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.245918"
                                 y3="0.665046"
                                 z3="0.271414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.825956"
                                 y3="3.439729"
                                 z3="0.068078">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.786767"
                                 y3="0.98912"
                                 z3="-0.548589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="6.135746"
                                 y3="0.553071"
                                 z3="-0.146509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.502378"
                                 y3="3.618851"
                                 z3="0.274759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="6.147984"
                                 y3="3.272278"
                                 z3="-0.135939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.091913"
                                 y3="-0.760649"
                                 z3="-0.143728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.478567"
                                 y3="-0.759765"
                                 z3="0.65172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.304706"
                                 y3="-1.520714"
                                 z3="0.494962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.507525"
                                 y3="0.644874"
                                 z3="0.705619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.059675"
                                 y3="0.590997"
                                 z3="0.466769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.081502"
                                 y3="-0.833457"
                                 z3="0.409417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.2745"
                                 y3="1.318048"
                                 z3="0.611084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.978315"
                                 y3="-0.281871"
                                 z3="-0.913146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.444145"
                                 y3="1.370063"
                                 z3="0.174846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.623922"
                                 y3="0.591016"
                                 z3="0.068189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.885822"
                                 y3="1.199642"
                                 z3="-0.036448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.606584"
                                 y3="2.832917"
                                 z3="0.17152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.934013"
                                 y3="2.6578"
                                 z3="-0.033109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-9.121276"
                                 y3="1.059048"
                                 z3="-0.934374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.962674"
                                 y3="1.724895"
                                 z3="-0.547473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.359272"
                                 y3="-1.411661"
                                 z3="-0.255201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.620316"
                                 y3="-0.757918"
                                 z3="-0.374305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.301894"
                                 y3="-2.832165"
                                 z3="-0.241313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="9.796017"
                                 y3="-1.523862"
                                 z3="-0.476015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.484883"
                                 y3="-3.592558"
                                 z3="-0.343429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="9.73564"
                                 y3="-2.941607"
                                 z3="-0.460971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.358884"
                                 y3="-2.61329"
                                 z3="0.452991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.454293"
                                 y3="1.186686"
                                 z3="0.792237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.136038"
                                 y3="-1.370152"
                                 z3="0.29653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.235798"
                                 y3="2.411382"
                                 z3="0.642736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.273774"
                                 y3="-2.159462"
                                 z3="-1.34529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.545972"
                                 y3="-0.500001"
                                 z3="0.068098">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-10.119913"
                                 y3="1.469273"
                                 z3="-1.068682">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.923076"
                                 y3="2.780364"
                                 z3="-0.275662">
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                                 x3="0.595074"
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                           <atom elementType="H"
                                 id="a49"
                                 x3="8.433939"
                                 y3="-4.686556"
                                 z3="-0.331543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.656483"
                                 y3="-3.5299"
                                 z3="-0.540517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                        </bondArray>
                        <formula concise="C20H17N9O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.40309999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17N9O2S2/c21-18-16(27-25-13-4-2-1-3-5-13)12-17(19(22)24-18)28-26-14-6-8-15(9-7-14)33(30,31)29-20-23-10-11-32-20/h1-12,29H,21-22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,31,32,29,30,18,19,15,16,27,26,22,28,17,14,23,21,25,24,20,12,11,9,8,13,6,10,7,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,25.2,26.2,27.2,28.2,30.1,31.1/rA:50SSO1O1NN2N2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;;;;s10;s1;s14;s14;s6;s15s17;s16s17;s2s5s9;s7;s21;s10s22;s8s11s21;s8s12s23;s2;s9s26;s13;s28;s28;s29;s30;s31s32;s15;s16;s18;s19;s5;s22;s26;s27;s11;s11;s12;s12;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2524069 0.0293346 0.0269266</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= 28920 NPrTT= 147895 LenC2= 17936 LenP2D= 53302.</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= 380 RedAO= T EigKep= 6.52D-04 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 330 330 331 331 331 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2208.65430719731</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2207.96194875345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.692358443859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2208.68871829425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.726769540797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2208.18459269464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.504125599604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.08634218648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.901749491835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.32325304483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236910858353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.41899698261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095743937777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.46649270988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047495727268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47161260441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005119894538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47415322799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002540623575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47432713707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173909079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47435748045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030343379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47436516262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007682178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47449756065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132398020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47450725886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009698218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47448578787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021470993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47450999281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024204944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47451154925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001556438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47451160571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47451160917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47451160930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47451160941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2209.47451160943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-2209.47451161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.200851998893e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.150083043444e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.933081266609e+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=      457030 IEndB=      457030 NGot=   402653184 MDV=   402357575</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402357575 LenY=   402212734</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652300 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= 500000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 3.17D-14 1.00D-09 XBig12= 6.34D+03 4.92D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 3.17D-14 1.00D-09 XBig12= 1.76D+03 7.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 3.17D-14 1.00D-09 XBig12= 5.04D+00 2.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 3.17D-14 1.00D-09 XBig12= 5.56D-03 8.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 4 Test12= 3.17D-14 1.00D-09 XBig12= 2.68D-06 1.21D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 5 Test12= 3.17D-14 1.00D-09 XBig12= 3.10D-10 1.30D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.17D-14 1.00D-09 XBig12= 2.83D-14 1.85D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 776 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 557.01 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">1079.177 -81.423 432.290 -6.489 1.336 159.561</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2087.324 -247.2351112 .297 -38.492 -7.217 346.321</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">PT9844S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T11:31:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="124">-88.29372 -88.13275 -18.77865 -18.77772 -14.05377 -14.04951 -14.04837 -14.04710 -14.04179 -14.03688 -14.02883 -14.02094 -14.00828 -10.00842 -10.00831 -10.00723 -9.96531 -9.95919 -9.95723 -9.95166 -9.95082 -9.94899 -9.94503 -9.93763 -9.93589 -9.93437 -9.93051 -9.92644 -9.92143 -9.92086 -9.91907 -9.91813 -9.91778 -7.88570 -7.73392 -5.90595 -5.90365 -5.90243 -5.75536 -5.75152 -5.74575 -0.97743 -0.95292 -0.94812 -0.91725 -0.91216 -0.88946 -0.87382 -0.83961 -0.81877 -0.81424 -0.79647 -0.77513 -0.75182 -0.74466 -0.71729 -0.70496 -0.69060 -0.68640 -0.67097 -0.65821 -0.63356 -0.61749 -0.59521 -0.58419 -0.57037 -0.56425 -0.55733 -0.54987 -0.52935 -0.51934 -0.51679 -0.51421 -0.48827 -0.48341 -0.47764 -0.47478 -0.46477 -0.44719 -0.44605 -0.44100 -0.42883 -0.42840 -0.41963 -0.41625 -0.41450 -0.40964 -0.40200 -0.40052 -0.39672 -0.39501 -0.38965 -0.38649 -0.37751 -0.37479 -0.37354 -0.37223 -0.34936 -0.34418 -0.33981 -0.33740 -0.33591 -0.32756 -0.32152 -0.32141 -0.31072 -0.29305 -0.28446 -0.27785 -0.26324 -0.25950 -0.25679 -0.25508 -0.24996 -0.24730 -0.24204 -0.24161 -0.23981 -0.23730 -0.22607 -0.20599 -0.19922 -0.19291 -0.19166</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="256">-0.13847 -0.12935 -0.11396 -0.06871 -0.06030 -0.05260 -0.04949 -0.04746 -0.03354 -0.02997 -0.02151 -0.00113 -0.00032 0.00799 0.01649 0.03398 0.05240 0.07242 0.07498 0.08644 0.08814 0.09322 0.09656 0.10035 0.10343 0.11077 0.11987 0.12293 0.12366 0.13208 0.13305 0.14053 0.14515 0.14607 0.14893 0.15638 0.15970 0.16561 0.17652 0.18037 0.18259 0.19207 0.19881 0.20380 0.21231 0.22520 0.22553 0.22904 0.23625 0.24494 0.24601 0.25120 0.25504 0.25840 0.26229 0.26687 0.26748 0.26930 0.27242 0.27542 0.27921 0.29126 0.29227 0.29895 0.30565 0.30879 0.31136 0.31866 0.32057 0.32248 0.32404 0.32597 0.33218 0.33391 0.33711 0.33848 0.34062 0.35028 0.35124 0.35498 0.35836 0.36323 0.36389 0.36821 0.37080 0.37494 0.37838 0.38260 0.38706 0.38938 0.39035 0.39219 0.39495 0.39724 0.40256 0.40501 0.40847 0.40975 0.41293 0.41498 0.41747 0.42263 0.42423 0.42823 0.43103 0.43589 0.44586 0.44685 0.45049 0.45921 0.46325 0.46837 0.47093 0.47450 0.47720 0.48560 0.50434 0.52447 0.53032 0.54085 0.54623 0.55108 0.55932 0.57039 0.57297 0.58116 0.58670 0.58755 0.59503 0.59792 0.59964 0.60496 0.61196 0.61228 0.62012 0.62294 0.62335 0.63289 0.63703 0.64323 0.64622 0.65340 0.65595 0.66621 0.67357 0.68093 0.68330 0.69069 0.69971 0.70603 0.71565 0.73784 0.74240 0.75001 0.75860 0.76528 0.77824 0.79192 0.79759 0.79926 0.81907 0.82571 0.84000 0.85489 0.86830 0.87156 0.88200 0.89483 0.91056 0.91432 0.92129 0.92995 0.93508 0.93930 0.96329 0.98026 0.98120 0.98722 0.99399 0.99982 1.01077 1.02361 1.04211 1.04402 1.05625 1.06205 1.07003 1.08634 1.10013 1.10865 1.12192 1.12497 1.16776 1.18994 1.20748 1.22074 1.22916 1.25096 1.25629 1.28244 1.29147 1.33431 1.34188 1.35327 1.38931 1.43258 1.43908 1.45986 1.47136 1.48280 1.49450 1.51371 1.55157 1.57307 1.59766 5.06688 5.07252 5.07787 5.09301 5.13573 5.17737 7.33905 7.39170 22.25900 22.26490 22.27866 22.34552 22.42214 22.51030 22.52746 22.53282 22.54386 22.55306 22.57911 22.60142 22.61025 22.62075 22.62329 22.65858 22.69466 22.72674 22.75699 22.75847 31.44103 31.45803 31.47661 31.48856 31.49582 31.49635 31.55045 31.58132 31.60600 41.40789 41.43485 191.58158 191.63801</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">0.919027 0.265097 -0.490655 -0.530369 -0.440101 -0.249061 -0.067016 -0.056590 -0.012652 -0.143711 -0.604234 -0.599108 -0.127470 -0.068326 -0.239370 -0.164767 0.278659 -0.298813 -0.367314 -0.127770 0.077306 -0.315419 0.078199 0.081977 0.077731 -0.481477 -0.150165 0.179743 -0.291658 -0.341387 -0.199790 -0.202411 -0.237480 0.289440 0.297431 0.286698 0.248348 0.312685 0.299374 0.272971 0.260411 0.389278 0.319185 0.328860 0.348524 0.249111 0.253419 0.228033 0.233201 0.232408</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 O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.919027 0.265097 -0.490655 -0.530369 -0.127416 -0.249061 -0.067016 -0.056590 -0.012652 -0.143711 0.104229 0.078276 -0.127470 -0.068326 0.050070 0.132664 0.278659 -0.012115 -0.118966 -0.127770 0.077306 -0.016045 0.078199 0.081977 0.077731 -0.208506 0.110245 0.179743 -0.042546 -0.087967 0.028243 0.030790 -0.005072</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">2.01815174e+00 1.87804057e+00 -1.01308501e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.07917719e+03 -8.14229758e+01 4.32290370e+02 -6.48913791e+00 1.33630711e+00 1.59560996e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.9780 -2.1672 -1.0705 -0.0013 -0.0007 0.0012 2.3725 12.8143 17.5535</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">-1.5438 12.7931 17.5461 23.9432 31.1670 33.2867 40.9049 52.0485 64.5605 68.7405 75.9968 95.0161 112.6726 126.2330 141.2358 149.1828 169.1373 182.8239 189.2356 209.3480 239.2646 241.2888 253.1643 272.1403 284.1050 306.6622 318.4873 339.2620 351.9773 361.9457 375.3032 401.3956 406.3506 409.7185 424.4799 441.5755 447.5882 451.8424 482.2135 498.2257 500.9736 521.8040 533.0191 538.3402 547.4757 579.3530 590.6517 597.8879 609.8649 617.5509 619.3208 627.0882 641.4526 658.1561 674.2887 690.4097 705.7636 724.2348 728.5510 729.9147 737.8268 769.0051 774.3165 778.0282 786.4916 813.4240 831.2748 832.8945 842.2575 848.6830 865.8426 872.8203 883.8360 919.5404 921.4210 936.2111 944.6952 955.8148 968.3619 982.7568 983.8754 985.0879 998.6507 999.2528 1002.7160 1004.6621 1014.1740 1042.1892 1074.8992 1074.9902 1105.8462 1113.2647 1149.2658 1161.1384 1170.6899 1178.5726 1193.7798 1216.9980 1221.3403 1247.6760 1262.6294 1263.6287 1293.7643 1298.2471 1303.5832 1307.9793 1346.0573 1370.8642 1385.9175 1389.5236 1405.3110 1408.6700 1424.8364 1442.7233 1449.1873 1458.4144 1464.4252 1486.9941 1494.6985 1497.5356 1551.6320 1573.1626 1580.4516 1587.4991 1594.7371 1600.6600 1607.4245 3089.7566 3129.0196 3140.2300 3153.2795 3154.2265 3156.3493 3165.9328 3170.9252 3172.9200 3176.0395 3180.4956 3199.5585 3246.3159 3418.7715 3500.7611 3591.5841 3673.2058</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">8.0932 3.9785 7.9227 7.3851 6.1566 4.6227 8.0998 5.4577 6.7586 6.7525 7.3323 6.9218 7.2915 8.0307 9.1632 11.4212 6.9266 9.0437 8.3674 8.0349 4.7656 7.1218 6.6682 6.6567 7.8556 7.0365 7.1321 3.1176 7.2131 7.7719 4.8913 7.4958 2.8947 3.2578 4.9117 4.1648 4.4333 3.1190 8.2196 4.8077 6.8228 2.5305 5.7004 3.6839 6.7012 1.6355 6.3465 4.9618 6.8853 6.0741 6.8892 5.7646 1.3211 1.0907 7.4010 1.8416 2.5723 4.0740 5.7777 1.6447 6.0922 7.3077 2.1341 2.6409 2.9346 8.0085 3.2860 1.4953 5.2325 1.2493 1.4875 1.3449 5.8537 3.9457 1.1179 1.4403 13.2575 1.4190 1.4050 4.8109 1.3763 6.0241 1.3235 1.3417 1.8738 3.0756 2.0830 2.5225 1.5441 1.2661 2.2093 1.5817 1.7121 1.3136 1.0601 1.7724 2.1744 1.2704 2.5952 3.0280 3.1190 2.5404 1.3889 2.2447 1.5569 4.6533 8.5165 4.5541 6.7794 8.5235 4.7481 3.7878 5.0720 2.3690 2.8255 2.1902 2.2652 5.8344 4.9750 2.0255 1.8011 6.6748 6.0526 5.8157 3.8953 5.7138 3.5862 1.0693 1.0852 1.0886 1.0888 1.0928 1.0894 1.0953 1.0978 1.1003 1.0919 1.0953 1.0918 1.1005 1.0767 1.0452 1.0861 1.1039</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0000 0.0004 0.0014 0.0025 0.0035 0.0030 0.0080 0.0087 0.0166 0.0188 0.0250 0.0368 0.0545 0.0754 0.1077 0.1498 0.1167 0.1781 0.1765 0.2075 0.1607 0.2443 0.2518 0.2905 0.3736 0.3899 0.4262 0.2114 0.5265 0.5999 0.4059 0.7116 0.2816 0.3222 0.5214 0.4785 0.5233 0.3752 1.1261 0.7031 1.0089 0.4059 0.9542 0.6290 1.1834 0.3234 1.3045 1.0450 1.5088 1.3648 1.5569 1.3356 0.3203 0.2784 1.9826 0.5172 0.7549 1.2590 1.8069 0.5163 1.9540 2.5462 0.7539 0.9419 1.0695 3.1220 1.3378 0.6112 2.1870 0.5301 0.6570 0.6037 2.6941 1.9657 0.5592 0.7438 6.9710 0.7638 0.7763 2.7376 0.7850 3.4442 0.7777 0.7893 1.1100 1.8290 1.2623 1.6143 1.0511 0.8620 1.5918 1.1549 1.3323 1.0435 0.8560 1.4505 1.8257 1.1086 2.2808 2.7772 2.9297 2.3900 1.3698 2.2291 1.5588 4.6904 9.0916 5.0424 7.6721 9.6962 5.5247 4.4285 6.0668 2.9053 3.4962 2.7447 2.8621 7.6009 6.5486 2.6764 2.5548 9.7327 8.9075 8.6353 5.8367 8.6253 5.4594 6.0144 6.2601 6.3249 6.3788 6.4056 6.3947 6.4680 6.5034 6.5264 6.4891 6.5281 6.5855 6.8329 7.4148 7.5469 8.2544 8.7758</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.3785 0.1443 0.3498 0.1054 0.2307 0.4864 0.6318 2.1090 1.1419 1.2954 0.6592 0.9525 2.1723 0.2648 1.6401 8.6162 2.2282 3.0110 7.0813 6.0580 7.2912 29.7054 6.4939 3.3906 71.6483 15.9590 0.3591 17.4578 0.3869 3.6700 10.6020 50.4780 0.0547 14.9828 121.2138 5.8333 76.3202 12.2440 127.8995 27.1873 8.6075 55.6787 16.2888 28.3559 43.4825 111.1222 9.2429 40.0692 2.4487 5.6541 16.0521 56.1824 127.4278 75.2595 31.4264 62.5681 69.4779 2.7871 4.7165 31.7250 1.7526 2.1954 166.4777 87.3271 2.1111 187.0954 3.7156 6.8862 3.5522 0.0003 36.5963 2.1680 2.5669 7.5853 104.8975 4.5001 49.0370 25.5670 6.5657 2.0723 0.0009 0.8498 0.4422 2.3283 16.3553 139.0383 11.4383 99.9472 11.2878 10.5377 62.0293 7.9441 175.8585 37.2382 0.2651 1.7940 13.4034 21.2763 46.9068 159.7252 55.4124 34.3566 8.7741 6.8594 135.4490 1050.2481 97.1385 147.9184 5.9773 4.0722 12.5960 28.9336 52.6530 15.1002 11.3209 61.1282 11.3235 21.4649 136.4528 41.8874 37.1287 74.8959 0.9499 63.9426 661.5531 21.2605 1090.3457 100.7444 6.3702 8.1888 6.7008 23.8340 2.9864 20.7135 10.7550 49.9427 1.1758 0.1998 12.0208 1.0920 34.7444 187.7436 97.3056 83.6728</array>
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</module>
