<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259492</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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="-2.70701"
                        y3="-0.8355"
                        z3="1.19922"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.68165"
                        y3="-1.55618"
                        z3="-0.95654"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.78279"
                        y3="0.01793"
                        z3="2.36584"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.54149"
                        y3="-2.26278"
                        z3="1.38276"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.59651"
                        y3="-1.71016"
                        z3="-2.39854"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.73531"
                        y3="-2.72381"
                        z3="-0.10918"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-7.01182"
                        y3="2.26929"
                        z3="-2.17387"/>
                  <atom elementType="O"
                        id="a8"
                        x3="7.45047"
                        y3="0.76157"
                        z3="2.42035"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.21706"
                        y3="3.08966"
                        z3="-1.28361"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.91954"
                        y3="-0.61002"
                        z3="3.10091"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.46441"
                        y3="-0.16314"
                        z3="0.21642"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.39045"
                        y3="-0.51168"
                        z3="-0.52477"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-5.97738"
                        y3="2.17086"
                        z3="-1.53634"/>
                  <atom elementType="N"
                        id="a14"
                        x3="6.44158"
                        y3="0.09698"
                        z3="2.25663"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.08235"
                        y3="-0.8374"
                        z3="-1.06427"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.98297"
                        y3="-0.33873"
                        z3="0.90367"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.33843"
                        y3="0.47415"
                        z3="0.95094"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.30792"
                        y3="-0.32741"
                        z3="-1.52652"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.10994"
                        y3="-2.36389"
                        z3="-1.01017"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.8461"
                        y3="-1.63682"
                        z3="1.69441"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.11747"
                        y3="-0.60076"
                        z3="0.20038"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.06968"
                        y3="-0.56575"
                        z3="-0.58861"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.45772"
                        y3="0.67307"
                        z3="-0.24997"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.67757"
                        y3="-0.64827"
                        z3="0.66239"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.91971"
                        y3="-1.7036"
                        z3="-0.11482"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.57636"
                        y3="0.29368"
                        z3="-1.56962"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.61102"
                        y3="0.82807"
                        z3="-1.03685"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.79394"
                        y3="0.16057"
                        z3="0.92797"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.07233"
                        y3="-1.5390"
                        z3="-0.89242"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.69541"
                        y3="1.09142"
                        z3="-1.2991"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.42583"
                        y3="-0.27253"
                        z3="-1.35722"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.3102"
                        y3="1.03071"
                        z3="-0.04903"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.8401"
                        y3="-0.4891"
                        z3="-1.82257"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.79031"
                        y3="0.28939"
                        z3="1.37602"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.62338"
                        y3="0.67249"
                        z3="2.01305"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.17358"
                        y3="1.47972"
                        z3="0.49368"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.57826"
                        y3="-0.81537"
                        z3="-2.49557"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.24222"
                        y3="0.76674"
                        z3="-1.74236"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.5637"
                        y3="-2.76193"
                        z3="-0.13117"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.12297"
                        y3="-2.77632"
                        z3="-0.93929"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.6443"
                        y3="-2.81074"
                        z3="-1.89715"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.7844"
                        y3="-2.20912"
                        z3="1.76184"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.51507"
                        y3="-1.45109"
                        z3="2.72322"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.11162"
                        y3="-2.3338"
                        z3="1.24713"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.84503"
                        y3="1.55465"
                        z3="-0.00548"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.30764"
                        y3="-1.33952"
                        z3="1.43712"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.64445"
                        y3="-2.70444"
                        z3="0.25092"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.1030"
                        y3="0.33669"
                        z3="-2.56014"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.69679"
                        y3="-2.4018"
                        z3="-1.13181"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.08891"
                        y3="1.75822"
                        z3="-2.06845"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.32628"
                        y3="-0.12193"
                        z3="-1.96644"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.18825"
                        y3="1.64697"
                        z3="0.18282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <formula concise="C18H20N4O8S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.34459999999973</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/C18H20N4O8S2/c1-13-11-20(32(29,30)18-8-4-6-16(10-18)22(25)26)14(2)12-19(13)31(27,28)17-7-3-5-15(9-17)21(23)24/h3-10,13-14H,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,29,30,31,32,25,26,23,24,18,17,15,16,27,28,21,22,11,12,13,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s12;s11s16;s12s15;s15;s16;s1;s2;s21;s22;s21;s22;s13s23;s14s24;s25;s26;s27s29;s28s30;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6308.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=000259492.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000259492</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 32 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 2 2 2 2 7 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 4 11 21 5 6 12 22 13 14 13 14 15 17 16 18 27 28 18 19 33 17 20 34 35 36 37 38 39 40 41 42 43 44 23 25 24 26 27 45 28 46 29 47 30 48 31 32 31 49 32 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4474 1.4485 1.7211 1.7442 1.4527 1.4437 1.716 1.7444 1.2191 1.2191 1.2191 1.2187 1.4969 1.4878 1.4955 1.4864 1.4788 1.4795 1.5513 1.5277 1.1272 1.5521 1.5261 1.1267 1.1174 1.1169 1.1181 1.1172 1.1088 1.0961 1.0969 1.1011 1.0966 1.1069 1.3933 1.3997 1.3933 1.3992 1.4048 1.1011 1.4039 1.1022 1.4001 1.1006 1.4007 1.0987 1.4064 1.4065 1.3946 1.0916 1.3944 1.0915 1.0976 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">3 3 3 4 4 11 5 5 5 6 6 12 1 1 15 2 2 16 7 7 9 8 8 10 11 11 11 18 18 19 12 12 12 17 17 20 11 11 11 16 16 35 12 12 12 15 15 37 15 15 15 39 39 40 16 16 16 42 42 43 1 1 23 2 2 24 21 21 27 22 22 28 21 21 29 22 22 30 13 13 23 14 14 24 25 25 31 26 26 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 2 2 2 2 2 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">4 11 21 11 21 21 6 12 22 12 22 22 15 17 17 16 18 18 9 27 27 10 28 28 18 19 33 19 33 33 17 20 34 20 34 34 16 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 23 25 25 24 26 26 27 45 45 28 46 46 29 47 47 30 48 48 23 31 31 24 32 32 31 49 49 32 50 50 29 51 51 30 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">119.001 105.5279 109.8691 112.0115 107.3125 101.7861 119.9381 105.6751 108.4323 111.8745 107.8086 101.5406 119.7928 115.5844 114.9717 121.0486 116.994 115.5288 125.2237 117.3983 117.3767 125.2891 117.3501 117.3596 109.6077 114.5297 105.3549 110.8074 107.4832 108.6901 108.7618 114.8967 105.6449 110.6915 107.7762 108.7373 113.8874 110.6285 107.1721 109.8166 109.4751 105.4838 114.2749 110.7263 107.1254 109.356 109.0771 105.9134 112.2021 113.264 111.7615 105.6034 106.5986 106.9381 113.4154 111.661 112.6877 106.7267 105.2426 106.5849 120.3732 119.1041 120.5045 120.1924 119.2757 120.5237 118.8446 121.6252 119.5302 118.8586 121.4529 119.685 120.2835 119.8901 119.8264 120.2477 120.0092 119.7397 119.5248 119.3496 121.1255 119.552 119.3237 121.1243 120.0349 119.9868 119.9778 120.0401 119.9889 119.9706 119.2026 119.6294 121.168 119.1992 119.6237 121.177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="140">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">3 3 4 4 21 21 3 3 4 4 11 11 5 5 6 6 22 22 5 5 6 6 12 12 1 1 1 17 17 17 1 1 1 15 15 15 2 2 2 18 18 18 2 2 2 16 16 16 7 7 9 9 8 8 10 10 11 11 11 19 19 19 33 33 33 11 11 11 18 18 18 33 33 33 12 12 12 20 20 20 34 34 34 12 12 12 17 17 17 34 34 34 1 1 25 25 1 1 23 23 2 2 26 26 2 2 24 24 21 21 45 45 22 22 46 46 21 21 47 47 22 22 48 48 13 13 23 23 14 14 24 24 25 25 49 49 26 26 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">11 11 11 11 11 11 21 21 21 21 21 21 12 12 12 12 12 12 22 22 22 22 22 22 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 27 27 27 27 28 28 28 28 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">15 17 15 17 15 17 23 25 23 25 23 25 16 18 16 18 16 18 24 26 24 26 24 26 18 19 33 18 19 33 16 35 36 16 35 36 17 20 34 17 20 34 15 37 38 15 37 38 23 31 23 31 24 32 24 32 12 37 38 12 37 38 12 37 38 39 40 41 39 40 41 39 40 41 11 35 36 11 35 36 11 35 36 42 43 44 42 43 44 42 43 44 27 45 27 45 29 47 29 47 28 46 28 46 30 48 30 48 13 31 13 31 14 32 14 32 31 49 31 49 32 50 32 50 29 51 29 51 30 52 30 52 27 51 27 51 28 52 28 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">177.7215 33.2849 46.7961 -97.6406 -67.5499 148.0135 55.1903 -123.2662 -174.0702 7.4734 -56.2905 125.2531 167.4284 16.8298 35.2671 -115.3315 -79.4631 129.9384 -156.4194 22.5514 -25.1509 153.8198 92.5589 -88.4704 -162.3198 -37.0748 82.3048 -17.677 107.568 -133.0524 107.8358 -16.4199 -130.9325 -38.3308 -162.5865 82.9009 -170.9717 -46.2878 73.5628 -19.9691 104.7148 -135.4346 116.5132 -7.5007 -122.547 -35.7056 -159.7195 85.2342 -177.3593 2.5587 3.019 -177.063 176.1192 -3.7858 -4.2509 175.8441 56.59 -178.6655 -63.2622 -70.7717 53.9728 169.3761 170.6014 -64.6541 50.7492 -49.4413 70.0107 -169.1203 75.1714 -165.3766 -44.5076 -166.9349 -47.483 73.3861 59.0583 -176.2503 -60.8829 -68.0671 56.6242 171.9916 173.1371 -62.1715 53.1959 61.1922 -178.1801 -58.2517 -175.1431 -54.5154 65.413 -56.9313 63.6965 -176.3752 -179.1041 1.0106 -0.6694 179.4453 178.7188 -1.206 0.2644 -179.6604 179.9289 0.6071 0.9712 -178.3506 -179.5726 -0.2364 -0.6054 178.7308 -179.2753 0.8081 0.6124 -179.3041 179.282 -0.8148 -1.384 178.5192 0.0214 -179.7414 179.9462 0.1834 0.0579 179.8214 -179.2801 0.4834 179.5523 -0.4569 -0.5311 179.4598 -179.8147 0.3203 0.2819 -179.5831 0.11 -179.8807 179.8728 -0.1179 0.1011 179.9639 -179.6625 0.2003</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 146800 LenC2= 21788 LenP2D= 64661.</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= 376 RedAO= T EigKep= 6.18D-04 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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 24 out of a maximum of 300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00077 0.00146 0.00230 0.00401 0.00542 0.00634 0.00650 0.00731 0.00987 0.01058 0.01075 0.01299 0.01473 0.01621 0.01621 0.01754 0.01756 0.02025 0.02028 0.02070 0.02080 0.02080 0.02090 0.02099 0.02105 0.02116 0.02121 0.02128 0.02129 0.02130 0.02136 0.02777 0.03853 0.04314 0.04595 0.04904 0.05143 0.05311 0.05375 0.05556 0.05709 0.05772 0.05847 0.05913 0.06453 0.08486 0.09562 0.09655 0.09778 0.09872 0.10017 0.10179 0.10391 0.11320 0.11585 0.12268 0.12672 0.13549 0.15201 0.15510 0.15859 0.15900 0.15991 0.15998 0.15999 0.15999 0.16000 0.16008 0.16029 0.16055 0.16101 0.16221 0.16491 0.16900 0.17172 0.17844 0.19608 0.20609 0.21989 0.22006 0.23001 0.23149 0.23433 0.23504 0.23556 0.24511 0.24678 0.24862 0.24982 0.24998 0.25000 0.25005 0.25026 0.25067 0.25146 0.25951 0.26283 0.27044 0.27766 0.29335 0.29698 0.30313 0.30867 0.30957 0.31099 0.31277 0.31760 0.31795 0.31879 0.31977 0.32082 0.32837 0.33212 0.33362 0.33445 0.33508 0.33609 0.33725 0.33847 0.33935 0.33956 0.34047 0.34059 0.34334 0.34576 0.34634 0.34670 0.34849 0.36402 0.39488 0.41180 0.41289 0.41961 0.42004 0.44939 0.45049 0.45251 0.45477 0.45875 0.45937 0.46653 0.49341 0.55624 0.83625 0.93511 0.95738 0.95776 0.95915 0.96535 0.97236</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.12066922D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00114299 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000085 0.000008 0.006973 0.001143</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">-3.479500e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 2 2 2 2 7 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 4 11 21 5 6 12 22 13 14 13 14 15 17 16 18 27 28 18 19 33 17 20 34 35 36 37 38 39 40 41 42 43 44 23 25 24 26 27 45 28 46 29 47 30 48 31 32 31 49 32 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.6294 1.636 1.8605 1.8937 1.6316 1.6329 1.8631 1.8923 1.2891 1.2895 1.2889 1.2883 1.5071 1.4823 1.5066 1.4813 1.4903 1.4905 1.5527 1.5483 1.1097 1.5536 1.5487 1.1098 1.1061 1.1063 1.106 1.1064 1.1026 1.1015 1.1055 1.1011 1.1054 1.1025 1.4003 1.4043 1.3989 1.4057 1.4104 1.0934 1.4119 1.0946 1.4156 1.0954 1.4137 1.0944 1.4131 1.4111 1.4104 1.0939 1.4121 1.094 1.0932 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">3 3 3 4 4 11 5 5 5 6 6 12 1 1 15 2 2 16 7 7 9 8 8 10 11 11 11 18 18 19 12 12 12 17 17 20 11 11 11 16 16 35 12 12 12 15 15 37 15 15 15 39 39 40 16 16 16 42 42 43 1 1 23 2 2 24 21 21 27 22 22 28 21 21 29 22 22 30 13 13 23 14 14 24 25 25 31 26 26 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 2 2 2 2 2 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">4 11 21 11 21 21 6 12 22 12 22 22 15 17 17 16 18 18 9 27 27 10 28 28 18 19 33 19 33 33 17 20 34 20 34 34 16 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 23 25 25 24 26 26 27 45 45 28 46 46 29 47 47 30 48 48 23 31 31 24 32 32 31 49 49 32 50 50 29 51 51 30 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">118.7321 103.6696 109.768 117.6377 106.0168 99.2245 119.4572 103.6735 108.3046 117.1138 106.8719 99.3952 119.3707 113.1631 118.8176 119.496 113.3017 118.884 124.567 117.6769 117.7557 124.6206 117.6385 117.7406 104.7771 118.2561 106.7314 111.068 107.508 107.9813 104.7022 118.4762 106.7309 110.8214 107.5308 108.0527 113.8139 108.3346 107.8968 109.7831 109.9148 106.8433 113.9004 108.4041 107.9227 109.7988 109.6354 106.9303 112.7169 112.3589 107.9128 107.6708 107.8246 108.1785 112.5431 107.9238 112.6447 108.1234 107.6506 107.7671 118.2747 117.629 124.0178 118.2488 117.6648 124.0269 116.1626 122.7927 121.0447 116.1582 122.3572 121.4678 118.0124 119.7868 122.196 118.0131 120.2605 121.719 118.4753 119.024 122.5006 118.5214 119.003 122.4754 120.3535 119.7459 119.9004 120.326 119.8215 119.852 118.9471 119.2078 121.845 118.991 119.1629 121.8446</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">3 3 4 4 21 21 3 3 4 4 11 11 5 5 6 6 22 22 5 5 6 6 12 12 1 1 1 17 17 17 1 1 1 15 15 15 2 2 2 18 18 18 2 2 2 16 16 16 7 7 9 9 8 8 10 10 11 11 11 19 19 19 33 33 33 11 11 11 18 18 18 33 33 33 12 12 12 20 20 20 34 34 34 12 12 12 17 17 17 34 34 34 1 1 25 25 1 1 23 23 2 2 26 26 2 2 24 24 21 21 45 45 22 22 46 46 21 21 47 47 22 22 48 48 13 13 23 23 14 14 24 24 25 25 49 49 26 26 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">11 11 11 11 11 11 21 21 21 21 21 21 12 12 12 12 12 12 22 22 22 22 22 22 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 27 27 27 27 28 28 28 28 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">15 17 15 17 15 17 23 25 23 25 23 25 16 18 16 18 16 18 24 26 24 26 24 26 18 19 33 18 19 33 16 35 36 16 35 36 17 20 34 17 20 34 15 37 38 15 37 38 23 31 23 31 24 32 24 32 12 37 38 12 37 38 12 37 38 39 40 41 39 40 41 39 40 41 11 35 36 11 35 36 11 35 36 42 43 44 42 43 44 42 43 44 27 45 27 45 29 47 29 47 28 46 28 46 30 48 30 48 13 31 13 31 14 32 14 32 31 49 31 49 32 50 32 50 29 51 29 51 30 52 30 52 27 51 27 51 28 52 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">-179.4899 33.1158 47.2115 -100.1829 -66.4027 146.2029 48.2966 -128.613 177.6882 0.7786 -59.9301 123.1603 178.3372 30.3538 44.4553 -103.5281 -70.078 141.9386 -143.1935 34.1153 -13.2813 164.0275 108.9214 -73.7698 -163.6291 -39.3075 82.5311 -18.062 106.2596 -131.9018 108.0392 -14.3726 -129.6999 -39.5513 -161.9631 82.7096 -164.5151 -40.4323 81.653 -18.3017 105.7811 -132.1336 108.8832 -13.6581 -129.1368 -39.3131 -161.8544 82.6669 -178.8938 1.0724 1.3305 -178.7032 179.0472 -0.7639 -1.1214 179.0675 57.3366 179.1097 -63.6932 -71.4407 50.3323 167.5294 170.628 -67.5989 49.5982 -67.2085 54.6641 173.8394 53.9461 175.8187 -65.006 171.5899 -66.5375 52.6378 57.5439 179.1551 -63.598 -71.2968 50.3144 167.5613 170.8101 -67.5787 49.6682 53.5119 172.737 -68.4183 174.5212 -66.2538 52.5909 -67.9043 51.3207 170.1655 -177.6533 2.4082 -0.9569 179.1046 177.367 -1.8575 0.6508 -178.5737 178.2947 -0.2316 1.1709 -177.3555 -178.0938 0.9276 -0.9544 178.067 -179.3124 0.7226 0.6272 -179.3378 179.6026 -0.5932 -1.8569 177.9473 -0.0738 -179.9014 179.1309 -0.6967 0.123 179.8882 -178.8833 0.8819 179.8248 -0.3125 -0.2104 179.6523 179.647 0.0911 -0.1563 -179.7122 -0.1302 -179.9891 179.6971 -0.1618 0.3993 179.9427 -179.3659</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.707013"
                                 y3="-0.835504"
                                 z3="1.19922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.681652"
                                 y3="-1.556181"
                                 z3="-0.956539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.782789"
                                 y3="0.017934"
                                 z3="2.365843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.541491"
                                 y3="-2.262778"
                                 z3="1.382762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.596509"
                                 y3="-1.710163"
                                 z3="-2.398541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.735305"
                                 y3="-2.72381"
                                 z3="-0.109184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-7.011821"
                                 y3="2.26929"
                                 z3="-2.173871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="7.450468"
                                 y3="0.761567"
                                 z3="2.420348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.217059"
                                 y3="3.089655"
                                 z3="-1.283614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.919535"
                                 y3="-0.610023"
                                 z3="3.100912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.464405"
                                 y3="-0.163142"
                                 z3="0.21642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.390451"
                                 y3="-0.511684"
                                 z3="-0.524768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.977377"
                                 y3="2.170856"
                                 z3="-1.536336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="6.441583"
                                 y3="0.096984"
                                 z3="2.256631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.082346"
                                 y3="-0.837404"
                                 z3="-1.064274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.98297"
                                 y3="-0.338734"
                                 z3="0.903668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.338431"
                                 y3="0.474149"
                                 z3="0.95094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.307923"
                                 y3="-0.327407"
                                 z3="-1.526517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.109937"
                                 y3="-2.36389"
                                 z3="-1.010167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.846104"
                                 y3="-1.636824"
                                 z3="1.694406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.117473"
                                 y3="-0.600757"
                                 z3="0.200379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.069677"
                                 y3="-0.565753"
                                 z3="-0.588613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.457715"
                                 y3="0.673068"
                                 z3="-0.249965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.67757"
                                 y3="-0.648271"
                                 z3="0.662388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.919712"
                                 y3="-1.703595"
                                 z3="-0.114818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.576359"
                                 y3="0.293682"
                                 z3="-1.569622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.611021"
                                 y3="0.828074"
                                 z3="-1.036848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.793938"
                                 y3="0.160569"
                                 z3="0.927966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.072328"
                                 y3="-1.539002"
                                 z3="-0.892421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.695409"
                                 y3="1.091424"
                                 z3="-1.299099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.425829"
                                 y3="-0.272529"
                                 z3="-1.357219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.310195"
                                 y3="1.030709"
                                 z3="-0.049033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.840102"
                                 y3="-0.489097"
                                 z3="-1.822574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.790311"
                                 y3="0.289386"
                                 z3="1.37602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.62338"
                                 y3="0.672492"
                                 z3="2.013046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.173578"
                                 y3="1.479724"
                                 z3="0.493684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.578255"
                                 y3="-0.81537"
                                 z3="-2.495571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.242224"
                                 y3="0.766736"
                                 z3="-1.74236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.563702"
                                 y3="-2.761925"
                                 z3="-0.131174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.122965"
                                 y3="-2.776318"
                                 z3="-0.939289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.644303"
                                 y3="-2.810743"
                                 z3="-1.89715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.784396"
                                 y3="-2.209123"
                                 z3="1.761838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.515074"
                                 y3="-1.451089"
                                 z3="2.72322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.111615"
                                 y3="-2.333799"
                                 z3="1.247128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.845028"
                                 y3="1.554646"
                                 z3="-0.005476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.307637"
                                 y3="-1.339524"
                                 z3="1.437119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.644453"
                                 y3="-2.70444"
                                 z3="0.250918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.103004"
                                 y3="0.336687"
                                 z3="-2.560141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.696786"
                                 y3="-2.401804"
                                 z3="-1.131812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.088909"
                                 y3="1.758215"
                                 z3="-2.068447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.32628"
                                 y3="-0.121934"
                                 z3="-1.96644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.188252"
                                 y3="1.646968"
                                 z3="0.182821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N4O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.34459999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N4O8S2/c1-13-11-20(32(29,30)18-8-4-6-16(10-18)22(25)26)14(2)12-19(13)31(27,28)17-7-3-5-15(9-17)21(23)24/h3-10,13-14H,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,29,30,31,32,25,26,23,24,18,17,15,16,27,28,21,22,11,12,13,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s12;s11s16;s12s15;s15;s16;s1;s2;s21;s22;s21;s22;s13s23;s14s24;s25;s26;s27s29;s28s30;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2834599 0.0503562 0.0494436</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-18.81719 -18.77265 -18.77031 -18.76837 -18.76629 -14.24541 -14.24256 -14.04277 -14.04252 -10.00018 -9.99756 -9.97805 -9.97629 -9.97321 -9.97243 -9.97061 -9.96984 -9.96746 -9.96676 -9.96587 -9.96392 -9.96230 -9.96103 -9.96101 -9.95908 -9.89436 -9.88580 -7.95330 -7.95067 -5.97327 -5.97041 -5.97041 -5.96854 -5.96777 -5.96608 -1.19679 -1.19399 -1.11505 -1.11253 -1.02703 -1.02435 -0.99110 -0.98607 -0.90230 -0.86897 -0.85822 -0.85502 -0.78908 -0.78533 -0.75948 -0.75533 -0.74736 -0.71893 -0.68192 -0.67994 -0.67478 -0.66928 -0.64064 -0.62364 -0.60176 -0.59701 -0.59058 -0.57863 -0.54681 -0.53687 -0.53198 -0.52664 -0.52383 -0.51287 -0.51150 -0.49125 -0.48930 -0.48504 -0.48438 -0.47786 -0.47672 -0.46842 -0.46130 -0.45664 -0.45444 -0.45037 -0.43918 -0.43758 -0.42718 -0.41599 -0.41429 -0.41174 -0.39338 -0.39245 -0.38529 -0.38235 -0.38130 -0.37917 -0.37343 -0.37130 -0.36861 -0.36496 -0.34551 -0.34103 -0.33504 -0.30663 -0.30433 -0.30404 -0.30021 -0.29883 -0.29753 -0.29586 -0.29265 -0.28983 -0.28890 -0.28716 -0.28279 -0.28042 -0.27867 -0.27574 -0.27363 -0.26985 -0.26518 -0.26237 -0.21972 -0.21922</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.14780 -0.14530 -0.10715 -0.10186 -0.07278 -0.07166 -0.02365 -0.01878 0.01687 0.01904 0.02386 0.03333 0.04224 0.04939 0.06015 0.06237 0.06772 0.07199 0.07528 0.07840 0.08297 0.08664 0.08876 0.09810 0.10022 0.10534 0.10708 0.11144 0.11369 0.11614 0.11703 0.12394 0.12662 0.13536 0.14061 0.14591 0.15310 0.15531 0.15894 0.16835 0.17266 0.17583 0.18487 0.18785 0.18901 0.19327 0.20225 0.21163 0.21583 0.21670 0.22349 0.22544 0.23067 0.23273 0.23512 0.23922 0.24096 0.24907 0.25340 0.26884 0.27442 0.27992 0.28227 0.28758 0.29080 0.29376 0.29582 0.29874 0.30216 0.30477 0.31436 0.31706 0.32447 0.32730 0.32955 0.33224 0.33729 0.34482 0.34763 0.35162 0.35832 0.35924 0.36135 0.36738 0.37098 0.37358 0.37709 0.37780 0.38316 0.39128 0.39351 0.39584 0.40264 0.41045 0.42359 0.43120 0.44011 0.44594 0.45529 0.46339 0.46692 0.46979 0.47249 0.47851 0.48291 0.48787 0.49890 0.51366 0.52210 0.52680 0.52999 0.53482 0.53987 0.55655 0.55824 0.56492 0.57206 0.57416 0.58076 0.58422 0.59245 0.59497 0.60433 0.61189 0.61422 0.62755 0.63658 0.64331 0.64607 0.65590 0.65674 0.66487 0.66790 0.66910 0.68670 0.69779 0.70052 0.70869 0.71636 0.72579 0.73242 0.75328 0.76807 0.77537 0.78324 0.78913 0.79296 0.80697 0.81534 0.82284 0.82919 0.84738 0.85580 0.86611 0.87494 0.88215 0.88692 0.88803 0.89819 0.90700 0.91116 0.92472 0.92555 0.94258 0.94891 0.95656 0.96020 0.98195 0.99067 0.99657 1.01092 1.02651 1.03339 1.04159 1.05772 1.06300 1.08288 1.09260 1.10475 1.12893 1.13520 1.14807 1.14978 1.16372 1.18023 1.20029 1.21508 1.22095 1.24618 1.25954 1.27659 1.28104 1.29919 1.31840 1.32917 1.33796 1.34572 1.39938 1.43730 1.44508 1.47865 1.52778 1.53685 1.56218 1.56423 1.61085 1.66566 1.68740 1.78669 1.78723 5.06748 5.08067 5.11468 5.14777 5.21619 5.23324 7.41791 7.44529 22.23594 22.24198 22.44213 22.51035 22.51243 22.51997 22.52280 22.52565 22.58890 22.60753 22.60972 22.62955 22.63786 22.65207 22.65289 22.67105 22.73946 22.74299 31.31427 31.31740 31.47936 31.49839 41.44667 41.44947 41.51759 41.52259 41.52644 41.53428 41.57569 41.57694 191.68731 191.72088</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.522415"
                                 y3="3.009121"
                                 z3="-1.424755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="6.291559"
                                 y3="-1.591954"
                                 z3="2.894468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.449118"
                                 y3="-0.056096"
                                 z3="0.082563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.316968"
                                 y3="-0.285473"
                                 z3="-0.666568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-6.259459"
                                 y3="1.975577"
                                 z3="-1.648056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="6.740919"
                                 y3="-0.599339"
                                 z3="2.207036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.114203"
                                 y3="-0.853671"
                                 z3="-1.151616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.997185"
                                 y3="0.003448"
                                 z3="0.777118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.376443"
                                 y3="0.72825"
                                 z3="0.739286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.221575"
                                 y3="-0.249624"
                                 z3="-1.663105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.016249"
                                 y3="-2.393664"
                                 z3="-1.024931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.968775"
                                 y3="-1.178101"
                                 z3="1.777883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.25197"
                                 y3="-0.614153"
                                 z3="0.18244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.166876"
                                 y3="-0.532147"
                                 z3="-0.524152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.633009"
                                 y3="0.639006"
                                 z3="-0.31274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.84115"
                                 y3="-0.949786"
                                 z3="0.628142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.979238"
                                 y3="-1.796679"
                                 z3="-0.028963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.578823"
                                 y3="0.543149"
                                 z3="-1.330409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.81456"
                                 y3="0.670541"
                                 z3="-1.082335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.987208"
                                 y3="-0.205389"
                                 z3="0.982951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.163255"
                                 y3="-1.719989"
                                 z3="-0.801055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.734619"
                                 y3="1.259059"
                                 z3="-0.942747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.587796"
                                 y3="-0.485152"
                                 z3="-1.334086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.444539"
                                 y3="0.890744"
                                 z3="0.221033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.895718"
                                 y3="-0.620878"
                                 z3="-1.904257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.752013"
                                 y3="0.735928"
                                 z3="1.131141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.701558"
                                 y3="0.968321"
                                 z3="1.768946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.280347"
                                 y3="1.690012"
                                 z3="0.201014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.555111"
                                 y3="-0.790682"
                                 z3="-2.56824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.063896"
                                 y3="0.805086"
                                 z3="-1.957964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.162171"
                                 y3="-2.716596"
                                 z3="-0.406832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.927628"
                                 y3="-2.837461"
                                 z3="-0.593934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.876385"
                                 y3="-2.810086"
                                 z3="-2.039442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.896331"
                                 y3="-1.771152"
                                 z3="1.757306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.850327"
                                 y3="-0.76019"
                                 z3="2.794366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.127301"
                                 y3="-1.867228"
                                 z3="1.597283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.058604"
                                 y3="1.550009"
                                 z3="-0.123868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.519953"
                                 y3="-1.81764"
                                 z3="1.212705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.629199"
                                 y3="-2.736776"
                                 z3="0.410914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.021691"
                                 y3="0.797484"
                                 z3="-2.237433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.75264"
                                 y3="-2.623613"
                                 z3="-0.9821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.082685"
                                 y3="2.100067"
                                 z3="-1.549628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.497903"
                                 y3="-0.397953"
                                 z3="-1.933345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.341517"
                                 y3="1.426232"
                                 z3="0.543208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N4O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.34459999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N4O8S2/c1-13-11-20(32(29,30)18-8-4-6-16(10-18)22(25)26)14(2)12-19(13)31(27,28)17-7-3-5-15(9-17)21(23)24/h3-10,13-14H,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,29,30,31,32,25,26,23,24,18,17,15,16,27,28,21,22,11,12,13,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s12;s11s16;s12s15;s15;s16;s1;s2;s21;s22;s21;s22;s13s23;s14s24;s25;s26;s27s29;s28s30;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2850987 0.0475820 0.0464342</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= 333 333 334 339 339 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 146800 LenC2= 21462 LenP2D= 63359.</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= 376 RedAO= T EigKep= 7.21D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 326 327 328 328 329 MxSgAt= 52 MxSgA2= 52.</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">-2310.81734712665</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.97154684392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154199717274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2300.92291015283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.048636691096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2311.34849360053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.425583447703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2311.94180218193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.593308581404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.05167361862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109871436686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.09181838464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040144766021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.11375567296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021937288316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12324792554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009492252585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12393554733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000687621790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12410167763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166130299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12413114755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029469923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12414861709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017469538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12415858058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009963494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12416334220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004761615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12422052442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057182222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12423068130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010156883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12422756344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003117861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12423094118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003377741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12423112656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12423114171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12423114289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12423114292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.12423114306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</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">-2312.12423114</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.307169780343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.300496104394e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.599574099750e+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=      447294 IEndB=      447294 NGot=   939524096 MDV=   939235195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235195 LenY=   939093378</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">-4.49586832e-01 4.28909564e-01 -1.91938557e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">16 16 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006326052 0.048331591 -0.110266365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009548520 0.110561384 0.039547779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010211310 0.109872338 0.149681050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015408889 -0.183168149 0.029744716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009251173 -0.018726605 -0.176093719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010933259 -0.155399168 0.107785493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.081852222 0.005513142 -0.049853850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.079365412 0.053058294 0.010967976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061223108 0.071489900 0.021265988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042672849 -0.056977307 0.065659450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041760568 0.017649734 -0.016711824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047251982 0.019994873 0.003636206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017347249 -0.060295622 0.023146858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029923415 0.002326613 -0.060613929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010931042 0.002511083 -0.014252726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012414666 0.008803230 0.009119552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003268351 0.019060887 -0.001479908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001046343 0.017456075 -0.009193502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002994618 -0.018414502 0.003645349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105903 -0.018449983 0.008762140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043401059 0.004474732 -0.034565694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043933063 0.031311175 0.009721940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004438772 0.019200724 0.000387304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002940290 -0.008306649 0.018261609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004448034 -0.017935012 0.005268022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006344855 0.003730587 -0.016232063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004443529 -0.016510881 0.006845887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005900953 0.002223487 -0.016985702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003978750 -0.006262310 -0.000525961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000335325 0.002909044 -0.007499818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011065592 0.008191996 -0.008666406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011940508 0.005121103 0.011162459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010168530 -0.003383690 0.002109732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009438111 -0.002740125 -0.000188797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000849684 -0.005116383 -0.008206568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000589338 -0.005282615 0.002506887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001305543 0.001558882 0.010259611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697483 -0.005398800 0.000654273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004486489 0.001188471 -0.009897282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003890519 0.000125851 -0.000855931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002351043 0.002184579 -0.006742589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028093 0.002882233 0.000266618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002626203 0.005694281 0.004416709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003812268 0.005733955 0.006018390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001630414 -0.003347535 -0.001198720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002118442 0.002157678 -0.003160380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000939623 0.003700046 -0.000178571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000149731 -0.001570370 0.002219445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000538851 -0.001249454 -0.000170985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000340673 0.000786516 -0.001250314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002385949 0.000675109 0.001221300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001919258 -0.001944434 0.000508862</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.183168149</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038246410</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29467623080</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29470570975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029478958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29470396126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001748491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29470591171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001950449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29470586822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29470601180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29470601704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29470601755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29470601760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29470601761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-2312.29470602</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.303343879050e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.276505764474e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.482831893456e+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=      447294 IEndB=      447294 NGot=   939524096 MDV=   939235195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235195 LenY=   939093378</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="376">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="376">-88.323362 -88.322765 -18.825943 -18.825823 -18.823509 -18.823365 -18.787831 -18.786625 -18.786578 -18.785314 -14.236706 -14.234266 -14.060322 -14.059760 -10.010511 -10.009122 -9.996681 -9.996422 -9.978723 -9.976781 -9.976442 -9.975822 -9.974933 -9.973706 -9.972056 -9.971290 -9.968934 -9.968640 -9.965014 -9.964499 -9.903777 -9.900598 -7.913956 -7.913365 -5.933664 -5.933015 -5.932437 -5.931879 -5.931087 -5.930520 -1.135977 -1.133575 -0.996987 -0.995722 -0.981243 -0.978892 -0.901039 -0.899104 -0.892295 -0.856119 -0.855141 -0.842466 -0.778497 -0.777220 -0.754277 -0.752632 -0.750174 -0.706481 -0.682067 -0.680176 -0.675847 -0.668849 -0.630907 -0.624678 -0.603605 -0.601404 -0.590253 -0.569459 -0.557833 -0.532520 -0.529770 -0.506191 -0.503755 -0.494239 -0.491985 -0.488876 -0.487997 -0.485112 -0.484781 -0.474761 -0.473848 -0.468627 -0.455469 -0.453069 -0.451766 -0.449063 -0.443900 -0.442457 -0.425884 -0.421132 -0.413607 -0.407170 -0.393585 -0.391793 -0.389898 -0.388180 -0.387794 -0.378666 -0.378094 -0.376132 -0.366575 -0.362207 -0.351393 -0.345291 -0.338558 -0.326883 -0.299401 -0.298129 -0.295013 -0.293720 -0.289698 -0.287906 -0.282642 -0.280645 -0.280067 -0.277186 -0.270753 -0.269244 -0.263375 -0.262834 -0.261415 -0.260650 -0.258228 -0.256717 -0.225403 -0.221672 -0.164171 -0.162230 -0.116072 -0.115949 -0.109876 -0.107436 -0.083449 -0.082837 -0.045145 -0.043403 -0.029004 -0.025750 -0.012141 -0.009447 0.037912 0.039659 0.047723 0.048258 0.050150 0.068478 0.073143 0.081208 0.085943 0.088104 0.092087 0.094822 0.095927 0.098518 0.100585 0.107271 0.109528 0.111501 0.114440 0.121798 0.127512 0.128946 0.133423 0.142576 0.145509 0.155281 0.159524 0.162797 0.165168 0.171183 0.172448 0.175852 0.180724 0.187585 0.192939 0.199022 0.206670 0.207274 0.210206 0.211824 0.216954 0.227499 0.230900 0.239608 0.244016 0.254542 0.260799 0.266569 0.272023 0.274358 0.279937 0.281651 0.282548 0.289099 0.291204 0.293521 0.302165 0.304943 0.306983 0.315577 0.318858 0.322912 0.324650 0.330826 0.338496 0.339600 0.344253 0.349496 0.353287 0.358454 0.359801 0.363418 0.365475 0.370892 0.371091 0.373628 0.376129 0.379397 0.385342 0.393066 0.407063 0.417468 0.420142 0.441339 0.444110 0.450688 0.457032 0.462288 0.463998 0.471237 0.473343 0.481545 0.495562 0.503988 0.504154 0.512915 0.516312 0.523505 0.530360 0.535541 0.542487 0.548390 0.559152 0.563224 0.568742 0.580461 0.585378 0.591448 0.592782 0.604167 0.608545 0.620622 0.627405 0.639452 0.644283 0.646300 0.652826 0.657689 0.660739 0.663329 0.675198 0.696127 0.701044 0.704951 0.707145 0.719520 0.724669 0.742475 0.753643 0.756025 0.759261 0.771978 0.782435 0.790642 0.794114 0.797628 0.808789 0.817601 0.829499 0.852805 0.859724 0.862884 0.874801 0.875468 0.887481 0.893736 0.900893 0.906154 0.916226 0.931881 0.934715 0.942038 0.946745 0.950318 0.968005 0.982275 0.993272 1.013239 1.023955 1.036057 1.047347 1.051045 1.061456 1.068408 1.075501 1.119286 1.133913 1.135549 1.142682 1.150475 1.159334 1.193709 1.198378 1.212151 1.219916 1.233016 1.248647 1.272812 1.299127 1.313869 1.320401 1.335702 1.345468 1.350425 1.386484 1.418066 1.421181 1.452354 1.466205 1.513580 1.527200 1.531311 1.584943 1.605378 1.725773 1.727535 5.059863 5.063625 5.107784 5.135705 5.148408 5.162192 7.371916 7.408145 22.220260 22.222501 22.435515 22.494258 22.498921 22.506080 22.506995 22.511986 22.580711 22.590058 22.598659 22.619763 22.621591 22.632930 22.639779 22.645045 22.718246 22.720472 31.316345 31.319302 31.441841 31.463111 41.415270 41.420630 41.425123 41.426131 41.432714 41.434368 41.531120 41.532736 191.614203 191.657074</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="376">121.098265 121.098273 29.116628 29.116739 29.116583 29.116770 29.118703 29.118760 29.118372 29.118389 22.046759 22.046739 22.048603 22.048663 15.954557 15.954460 15.953034 15.953059 15.953222 15.960074 15.953078 15.960148 15.954595 15.954415 15.954392 15.954369 15.955538 15.955588 15.957149 15.957208 15.955778 15.955698 18.407983 18.407977 17.470336 17.470539 17.475575 17.475415 17.477563 17.477484 2.501583 2.501589 2.538509 2.553714 2.819464 2.819282 2.778754 2.789684 1.886097 1.606024 1.595984 2.051672 1.878946 1.863323 1.467462 1.757224 1.721525 1.993735 1.733048 2.130439 1.899657 2.257034 1.471852 1.716827 1.632154 1.657218 1.577265 2.013764 2.145617 1.836465 1.747809 1.635085 1.800936 1.705824 1.703856 1.816491 1.854332 1.735351 1.743990 1.365433 1.563405 1.597021 2.243586 2.142034 1.757078 1.931506 1.294107 1.341755 2.031789 1.143518 2.392359 1.831113 1.217012 1.106084 1.153526 1.490925 1.428360 1.327505 1.456920 1.452270 1.381302 1.440961 1.204646 1.253178 1.243873 1.157909 1.470228 1.436752 1.602439 1.491704 1.963107 2.122832 2.337132 2.127426 2.333714 2.139329 2.200490 2.189129 2.461656 2.387074 2.315930 2.557970 2.330957 2.327326 1.961011 1.839497 2.426630 2.408129 2.673906 2.888664 2.286009 2.127369 1.841236 1.849184 2.816981 2.808384 2.791752 2.867267 2.856687 2.913539 2.860383 2.879558 1.888690 1.895669 1.807090 1.457031 1.452803 1.361823 1.512341 1.591310 1.556307 1.529180 1.438750 1.462160 1.362249 1.362488 1.431477 1.498964 1.607431 1.574368 1.647708 1.932637 1.860969 1.662867 1.551133 1.434715 1.464190 1.807248 2.171463 1.923734 1.626574 1.597612 1.529134 1.808418 1.880205 1.830301 1.614182 1.834902 1.432342 1.427490 1.468887 1.528759 1.348444 1.465126 1.546902 1.514528 1.430790 1.582367 1.508383 1.445622 1.597618 1.928200 1.849512 1.584854 1.541241 1.485741 1.802595 1.651362 1.725682 1.662021 1.928638 1.995813 1.899104 1.798698 1.624130 2.316384 2.138565 1.941877 2.020562 1.946460 2.249458 2.332739 2.240054 1.942179 1.938717 2.216297 2.039054 1.966838 2.093689 1.898841 2.330812 1.982213 1.776641 1.749030 1.754328 2.096802 2.239087 2.257667 2.109777 2.288472 2.203755 2.092725 2.126591 2.289567 2.235196 2.540977 2.551714 2.304530 2.276844 2.172662 2.228552 2.469498 3.187010 3.070299 2.657200 2.255966 2.449510 2.313215 2.326615 2.171289 2.157854 2.098439 2.183903 2.447374 2.579208 2.509140 2.601773 2.708935 2.554325 2.582700 2.503760 2.577277 2.520077 2.475972 2.492949 2.371995 2.394591 2.621863 2.634747 2.636571 2.614052 2.606597 2.599962 2.539228 2.492117 2.448549 2.410926 2.647316 2.603636 2.636876 2.691728 2.667646 2.766539 2.750954 2.724058 2.901602 2.863738 2.879354 2.843690 2.931681 2.882033 2.880663 2.820438 2.930840 2.925219 2.955017 3.083088 3.013198 3.041207 3.119462 3.059227 3.160504 3.172201 3.137929 3.091507 2.635878 2.696548 2.876387 2.788647 2.813659 2.923515 2.891544 3.081766 2.866281 2.733346 3.073559 2.919049 2.845392 2.961315 2.922865 2.864494 3.451092 3.881917 3.613218 3.927638 3.469393 3.080316 4.607994 4.238886 4.129178 4.827234 4.826454 4.098325 4.624205 5.355715 5.355914 13.848103 13.864329 13.859795 13.831078 13.856619 13.846070 29.747560 29.780587 57.407075 57.406778 57.413044 57.409034 57.409547 57.409681 57.406046 57.411624 57.395360 57.395948 57.395756 57.379778 57.387237 57.394547 57.395916 57.395932 57.384577 57.384886 80.066906 80.066886 80.070736 80.071788 105.854402 105.853033 105.852224 105.852170 105.852148 105.851752 105.838300 105.838371 495.407600 495.454781</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.303343879050D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29141.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T03:20:26.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="376">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  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  N  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  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
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                  </module>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">S S O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        x3="-7.3529028"
                        y3="1.99070624"
                        z3="-2.33061118"/>
                  <atom elementType="O"
                        id="a8"
                        x3="7.79549831"
                        y3="0.08031449"
                        z3="2.50480632"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.52241514"
                        y3="3.00912129"
                        z3="-1.42475466"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.29155886"
                        y3="-1.59195424"
                        z3="2.89446838"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.44911758"
                        y3="-0.0560959"
                        z3="0.08256332"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.31696768"
                        y3="-0.2854727"
                        z3="-0.66656839"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-6.25945923"
                        y3="1.97557745"
                        z3="-1.64805556"/>
                  <atom elementType="N"
                        id="a14"
                        x3="6.74091869"
                        y3="-0.59933923"
                        z3="2.20703642"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.11420342"
                        y3="-0.85367144"
                        z3="-1.15161626"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.99718479"
                        y3="0.00344831"
                        z3="0.77711799"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.37644346"
                        y3="0.72824951"
                        z3="0.7392858"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2215752"
                        y3="-0.24962384"
                        z3="-1.66310468"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.01624887"
                        y3="-2.39366361"
                        z3="-1.02493121"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.96877522"
                        y3="-1.17810082"
                        z3="1.77788295"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.25197039"
                        y3="-0.61415315"
                        z3="0.18243998"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.1668763"
                        y3="-0.53214719"
                        z3="-0.52415167"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.63300862"
                        y3="0.63900555"
                        z3="-0.31274011"/>
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                        id="a24"
                        x3="4.84114968"
                        y3="-0.94978551"
                        z3="0.62814248"/>
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                        id="a25"
                        x3="-4.97923826"
                        y3="-1.79667874"
                        z3="-0.0289627"/>
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                        id="a26"
                        x3="4.57882313"
                        y3="0.54314861"
                        z3="-1.33040905"/>
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                        id="a27"
                        x3="-5.81456031"
                        y3="0.67054142"
                        z3="-1.08233489"/>
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                        id="a28"
                        x3="5.98720755"
                        y3="-0.20538927"
                        z3="0.98295076"/>
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                        id="a29"
                        x3="-6.1632553"
                        y3="-1.71998883"
                        z3="-0.80105463"/>
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                        id="a30"
                        x3="5.73461903"
                        y3="1.25905858"
                        z3="-0.9427466"/>
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                        id="a31"
                        x3="-6.58779559"
                        y3="-0.4851523"
                        z3="-1.33408601"/>
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                        id="a32"
                        x3="6.44453904"
                        y3="0.89074362"
                        z3="0.22103273"/>
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                        id="a33"
                        x3="-1.89571784"
                        y3="-0.62087794"
                        z3="-1.90425652"/>
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                        id="a34"
                        x3="1.75201264"
                        y3="0.73592753"
                        z3="1.13114067"/>
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                        id="a35"
                        x3="-0.70155755"
                        y3="0.96832128"
                        z3="1.76894575"/>
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                        id="a36"
                        x3="-0.28034738"
                        y3="1.69001247"
                        z3="0.20101414"/>
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                        id="a37"
                        x3="0.55511114"
                        y3="-0.79068206"
                        z3="-2.56824014"/>
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                        id="a38"
                        x3="0.06389551"
                        y3="0.80508599"
                        z3="-1.95796432"/>
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                        id="a39"
                        x3="-0.16217057"
                        y3="-2.71659631"
                        z3="-0.40683201"/>
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                        id="a40"
                        x3="-1.92762815"
                        y3="-2.83746054"
                        z3="-0.59393412"/>
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                        id="a41"
                        x3="-0.87638513"
                        y3="-2.81008571"
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                        id="a42"
                        x3="1.89633129"
                        y3="-1.77115245"
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                        x3="0.85032701"
                        y3="-0.76018954"
                        z3="2.79436597"/>
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                        id="a44"
                        x3="0.12730122"
                        y3="-1.86722754"
                        z3="1.59728326"/>
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                        id="a45"
                        x3="-4.05860354"
                        y3="1.55000876"
                        z3="-0.1238684"/>
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                        id="a46"
                        x3="4.51995306"
                        y3="-1.81764013"
                        z3="1.21270515"/>
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                        id="a47"
                        x3="-4.62919884"
                        y3="-2.73677621"
                        z3="0.4109145"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.0216909"
                        y3="0.79748448"
                        z3="-2.23743268"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.75263966"
                        y3="-2.62361284"
                        z3="-0.98209995"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.08268537"
                        y3="2.10006672"
                        z3="-1.54962767"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.49790329"
                        y3="-0.39795255"
                        z3="-1.93334521"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.34151709"
                        y3="1.4262316"
                        z3="0.5432082"/>
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               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.34459999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N4O8S2/c1-13-11-20(32(29,30)18-8-4-6-16(10-18)22(25)26)14(2)12-19(13)31(27,28)17-7-3-5-15(9-17)21(23)24/h3-10,13-14H,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,29,30,31,32,25,26,23,24,18,17,15,16,27,28,21,22,11,12,13,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s12;s11s16;s12s15;s15;s16;s1;s2;s21;s22;s21;s22;s13s23;s14s24;s25;s26;s27s29;s28s30;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259492</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H20N4O8S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.71186"
                        y3="-0.71463"
                        z3="1.2798"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.65097"
                        y3="-1.51805"
                        z3="-1.08174"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.78238"
                        y3="0.43255"
                        z3="2.43484"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.58258"
                        y3="-2.28105"
                        z3="1.73395"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.64046"
                        y3="-1.56307"
                        z3="-2.71266"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.65964"
                        y3="-2.91714"
                        z3="-0.23985"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-7.3529"
                        y3="1.99071"
                        z3="-2.33061"/>
                  <atom elementType="O"
                        id="a8"
                        x3="7.7955"
                        y3="0.08031"
                        z3="2.50481"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.52242"
                        y3="3.00912"
                        z3="-1.42476"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.29156"
                        y3="-1.59195"
                        z3="2.89447"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.44912"
                        y3="-0.0561"
                        z3="0.08256"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.31697"
                        y3="-0.28547"
                        z3="-0.66657"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-6.25946"
                        y3="1.97558"
                        z3="-1.64806"/>
                  <atom elementType="N"
                        id="a14"
                        x3="6.74092"
                        y3="-0.59934"
                        z3="2.20704"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.1142"
                        y3="-0.85367"
                        z3="-1.15162"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.99719"
                        y3="0.00345"
                        z3="0.77712"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.37644"
                        y3="0.72825"
                        z3="0.73929"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.22158"
                        y3="-0.24962"
                        z3="-1.66311"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.01625"
                        y3="-2.39366"
                        z3="-1.02493"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.96878"
                        y3="-1.1781"
                        z3="1.77788"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.25197"
                        y3="-0.61415"
                        z3="0.18244"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.16688"
                        y3="-0.53215"
                        z3="-0.52415"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.63301"
                        y3="0.63901"
                        z3="-0.31274"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.84115"
                        y3="-0.94979"
                        z3="0.62814"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.97924"
                        y3="-1.79668"
                        z3="-0.02896"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.57882"
                        y3="0.54315"
                        z3="-1.33041"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.81456"
                        y3="0.67054"
                        z3="-1.08234"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.98721"
                        y3="-0.20539"
                        z3="0.98295"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.16326"
                        y3="-1.71999"
                        z3="-0.80106"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.73462"
                        y3="1.25906"
                        z3="-0.94275"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.5878"
                        y3="-0.48515"
                        z3="-1.33409"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.44454"
                        y3="0.89074"
                        z3="0.22103"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.89572"
                        y3="-0.62088"
                        z3="-1.90426"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.75201"
                        y3="0.73593"
                        z3="1.13114"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.70156"
                        y3="0.96832"
                        z3="1.76895"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.28035"
                        y3="1.69001"
                        z3="0.20101"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.55511"
                        y3="-0.79068"
                        z3="-2.56824"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.0639"
                        y3="0.80509"
                        z3="-1.95796"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.16217"
                        y3="-2.7166"
                        z3="-0.40683"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.92763"
                        y3="-2.83746"
                        z3="-0.59393"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.87639"
                        y3="-2.81009"
                        z3="-2.03944"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.89633"
                        y3="-1.77115"
                        z3="1.75731"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.85033"
                        y3="-0.76019"
                        z3="2.79437"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.1273"
                        y3="-1.86723"
                        z3="1.59728"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.0586"
                        y3="1.55001"
                        z3="-0.12387"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.51995"
                        y3="-1.81764"
                        z3="1.21271"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.6292"
                        y3="-2.73678"
                        z3="0.41091"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.02169"
                        y3="0.79748"
                        z3="-2.23743"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.75264"
                        y3="-2.62361"
                        z3="-0.9821"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.08268"
                        y3="2.10007"
                        z3="-1.54963"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.4979"
                        y3="-0.39795"
                        z3="-1.93335"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.34152"
                        y3="1.42623"
                        z3="0.54321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <formula concise="C18H20N4O8S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.34459999999973</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/C18H20N4O8S2/c1-13-11-20(32(29,30)18-8-4-6-16(10-18)22(25)26)14(2)12-19(13)31(27,28)17-7-3-5-15(9-17)21(23)24/h3-10,13-14H,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,29,30,31,32,25,26,23,24,18,17,15,16,27,28,21,22,11,12,13,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s12;s11s16;s12s15;s15;s16;s1;s2;s21;s22;s21;s22;s13s23;s14s24;s25;s26;s27s29;s28s30;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7700.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=000259492-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259492</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 32 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000423 0.000088 0.085948 0.023891</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">-4.613593e-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">3666.5871566198</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">872</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">126</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H20N4O8S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.506472"
                                 y3="-1.620794"
                                 z3="-0.579105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.556824"
                                 y3="0.549427"
                                 z3="1.573903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.51078"
                                 y3="-1.868863"
                                 z3="-2.189556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.210334"
                                 y3="-2.888963"
                                 z3="0.411199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.342786"
                                 y3="1.815266"
                                 z3="2.580819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.770973"
                                 y3="-0.944764"
                                 z3="2.196668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="7.747274"
                                 y3="2.175872"
                                 z3="-0.690767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.988812"
                                 y3="-0.61045"
                                 z3="-1.747608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.893221"
                                 y3="2.322924"
                                 z3="-2.013376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-6.668318"
                                 y3="-2.125091"
                                 z3="-0.664876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.455436"
                                 y3="-0.099702"
                                 z3="-0.371347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-1.202553"
                                 y3="0.757059"
                                 z3="0.311364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.577784"
                                 y3="1.782741"
                                 z3="-1.064226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-6.955641"
                                 y3="-0.927939"
                                 z3="-1.044409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.224252"
                                 y3="0.455972"
                                 z3="1.010417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.048832"
                                 y3="-0.263501"
                                 z3="-0.786267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.366234"
                                 y3="-0.002483"
                                 z3="-1.371997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.010146"
                                 y3="1.411278"
                                 z3="0.855069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.00251"
                                 y3="-0.541262"
                                 z3="2.173849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.23108"
                                 y3="-1.760417"
                                 z3="-0.433528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.176526"
                                 y3="-0.91236"
                                 z3="-0.035722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.057759"
                                 y3="0.9083"
                                 z3="0.478782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.704828"
                                 y3="0.166855"
                                 z3="-0.754745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.900515"
                                 y3="-0.155907"
                                 z3="0.14103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.839386"
                                 y3="-1.54869"
                                 z3="1.0262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.287157"
                                 y3="2.243245"
                                 z3="0.102868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.973688"
                                 y3="0.626067"
                                 z3="-0.344317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.026858"
                                 y3="0.167785"
                                 z3="-0.646396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.114191"
                                 y3="-1.061145"
                                 z3="1.401797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.429313"
                                 y3="2.525423"
                                 z3="-0.681051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.689041"
                                 y3="0.031004"
                                 z3="0.7192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.30531"
                                 y3="1.486406"
                                 z3="-1.064584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.109377"
                                 y3="1.078335"
                                 z3="1.25668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.788831"
                                 y3="-0.002536"
                                 z3="-1.571075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.574284"
                                 y3="-0.724214"
                                 z3="-2.184003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.407339"
                                 y3="1.00724"
                                 z3="-1.822251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.243285"
                                 y3="1.857406"
                                 z3="1.834866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.278035"
                                 y3="2.24633"
                                 z3="0.180427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.056287"
                                 y3="-1.099749"
                                 z3="2.081465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.818237"
                                 y3="-1.276852"
                                 z3="2.256448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.963373"
                                 y3="0.037489"
                                 z3="3.114975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.188087"
                                 y3="-1.961364"
                                 z3="0.072685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.213277"
                                 y3="-2.33677"
                                 z3="-1.376617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.424285"
                                 y3="-2.145804"
                                 z3="0.211567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.176893"
                                 y3="0.638473"
                                 z3="-1.588053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.718142"
                                 y3="-1.179209"
                                 z3="0.484023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.370878"
                                 y3="-2.40333"
                                 z3="1.526093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.602939"
                                 y3="3.033127"
                                 z3="0.427995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.656476"
                                 y3="-1.536764"
                                 z3="2.224233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.637336"
                                 y3="3.554422"
                                 z3="-0.988683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.671662"
                                 y3="0.427057"
                                 z3="0.988657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.195826"
                                 y3="1.676586"
                                 z3="-1.669502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N4O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.34459999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N4O8S2/c1-13-11-20(32(29,30)18-8-4-6-16(10-18)22(25)26)14(2)12-19(13)31(27,28)17-7-3-5-15(9-17)21(23)24/h3-10,13-14H,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,29,30,31,32,25,26,23,24,18,17,15,16,27,28,21,22,11,12,13,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s12;s11s16;s12s15;s15;s16;s1;s2;s21;s22;s21;s22;s13s23;s14s24;s25;s26;s27s29;s28s30;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2850987 0.0475820 0.0464342</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= 146800 LenC2= 21462 LenP2D= 63359.</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= 376 RedAO= T EigKep= 7.21D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 323 326 326 326 327 MxSgAt= 52 MxSgA2= 52.</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">-2310.83422312831</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.84464819776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010425069449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2291.64468522575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">19.199962972010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.90495022839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-19.260265002646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2311.35481183873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.449861610341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2311.90797851878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.553166680048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.10142686563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193448346847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.17957560421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078148738586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.26832964672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088754042508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.28387186494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015542218220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29349335109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009621486146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29450326600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001009914910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29468664829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183382289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29477155107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084902786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29478835033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016799262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29479757402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009223683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29462971326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000167860753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29460849363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021219630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29463749036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028996724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29463702843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000461932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29463691079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000117630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29464011299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003202191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29464039810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29464040128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29464040155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29464040175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.29464040173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-2312.29464040</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.303344203039e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.276505804142e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.482832041357e+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=      447910 IEndB=      447910 NGot=   939524096 MDV=   939234579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939234579 LenY=   939092762</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</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= 939523196 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= 620000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 8.28D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D+03 7.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D+00 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-03 3.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.07D-07 6.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.20D-11 8.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-14 2.51D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 785 with 159 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 315.74 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">425.936 20.783 281.095 46.044 -21.250 240.192</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">698.061 54.465 728.462 137.770 -107.163 597.769</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">PT12673.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T04:13:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="126">-88.32335 -88.32276 -18.82594 -18.82582 -18.82351 -18.82337 -18.78782 -18.78663 -18.78658 -18.78531 -14.23670 -14.23427 -14.06032 -14.05974 -10.01050 -10.00913 -9.99668 -9.99643 -9.97872 -9.97678 -9.97645 -9.97582 -9.97494 -9.97371 -9.97204 -9.97129 -9.96893 -9.96865 -9.96503 -9.96449 -9.90377 -9.90060 -7.91395 -7.91336 -5.93366 -5.93301 -5.93243 -5.93188 -5.93108 -5.93052 -1.13597 -1.13358 -0.99699 -0.99572 -0.98124 -0.97889 -0.90104 -0.89910 -0.89229 -0.85612 -0.85514 -0.84246 -0.77849 -0.77722 -0.75428 -0.75263 -0.75018 -0.70648 -0.68207 -0.68018 -0.67585 -0.66885 -0.63091 -0.62468 -0.60360 -0.60141 -0.59025 -0.56946 -0.55783 -0.53252 -0.52977 -0.50619 -0.50375 -0.49423 -0.49199 -0.48887 -0.48800 -0.48511 -0.48478 -0.47476 -0.47385 -0.46863 -0.45547 -0.45307 -0.45177 -0.44906 -0.44390 -0.44246 -0.42588 -0.42114 -0.41361 -0.40717 -0.39359 -0.39179 -0.38990 -0.38818 -0.38779 -0.37867 -0.37809 -0.37613 -0.36657 -0.36221 -0.35139 -0.34529 -0.33856 -0.32689 -0.29939 -0.29813 -0.29501 -0.29372 -0.28969 -0.28791 -0.28264 -0.28064 -0.28007 -0.27718 -0.27075 -0.26924 -0.26337 -0.26283 -0.26142 -0.26065 -0.25822 -0.25672 -0.22540 -0.22167</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.16417 -0.16223 -0.11607 -0.11595 -0.10987 -0.10744 -0.08345 -0.08283 -0.04514 -0.04341 -0.02900 -0.02574 -0.01214 -0.00946 0.03792 0.03965 0.04773 0.04826 0.05015 0.06847 0.07316 0.08120 0.08594 0.08810 0.09209 0.09482 0.09592 0.09851 0.10059 0.10727 0.10954 0.11151 0.11443 0.12180 0.12752 0.12894 0.13343 0.14257 0.14551 0.15528 0.15953 0.16280 0.16515 0.17118 0.17245 0.17584 0.18071 0.18758 0.19294 0.19901 0.20666 0.20729 0.21019 0.21183 0.21693 0.22747 0.23089 0.23962 0.24401 0.25454 0.26077 0.26656 0.27203 0.27432 0.27994 0.28166 0.28256 0.28911 0.29119 0.29353 0.30217 0.30495 0.30698 0.31556 0.31887 0.32292 0.32463 0.33081 0.33846 0.33960 0.34425 0.34950 0.35328 0.35846 0.35980 0.36342 0.36547 0.37090 0.37109 0.37363 0.37612 0.37939 0.38533 0.39306 0.40703 0.41747 0.42013 0.44135 0.44412 0.45069 0.45704 0.46230 0.46399 0.47126 0.47335 0.48155 0.49554 0.50399 0.50418 0.51291 0.51632 0.52351 0.53038 0.53555 0.54248 0.54839 0.55916 0.56324 0.56874 0.58049 0.58538 0.59145 0.59279 0.60418 0.60858 0.62060 0.62740 0.63945 0.64430 0.64630 0.65282 0.65771 0.66074 0.66332 0.67521 0.69614 0.70106 0.70495 0.70715 0.71953 0.72466 0.74247 0.75365 0.75602 0.75927 0.77197 0.78245 0.79064 0.79413 0.79764 0.80878 0.81761 0.82949 0.85280 0.85973 0.86288 0.87481 0.87547 0.88749 0.89372 0.90088 0.90615 0.91623 0.93187 0.93472 0.94203 0.94675 0.95032 0.96800 0.98227 0.99325 1.01325 1.02395 1.03604 1.04733 1.05104 1.06145 1.06842 1.07549 1.11926 1.13392 1.13555 1.14269 1.15047 1.15934 1.19371 1.19838 1.21216 1.21990 1.23302 1.24865 1.27280 1.29912 1.31389 1.32040 1.33570 1.34548 1.35044 1.38648 1.41807 1.42120 1.45235 1.46621 1.51359 1.52721 1.53131 1.58494 1.60539 1.72578 1.72755 5.05988 5.06363 5.10780 5.13572 5.14840 5.16220 7.37191 7.40814 22.22026 22.22250 22.43551 22.49426 22.49891 22.50608 22.50699 22.51199 22.58071 22.59005 22.59866 22.61977 22.62159 22.63293 22.63978 22.64504 22.71825 22.72047 31.31635 31.31930 31.44185 31.46312 41.41527 41.42063 41.42513 41.42613 41.43272 41.43437 41.53113 41.53274 191.61421 191.65708</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">S S O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.930913 0.931004 -0.514682 -0.506821 -0.523712 -0.498332 -0.192123 -0.193395 -0.189803 -0.185220 -0.370599 -0.370494 0.024702 0.024619 -0.039233 -0.043530 -0.439078 -0.444702 -0.674449 -0.674506 0.032254 0.043312 -0.348958 -0.395497 -0.281334 -0.232645 0.398691 0.396827 -0.171752 -0.172271 -0.352695 -0.352583 0.232286 0.231921 0.298161 0.257790 0.298463 0.256282 0.255015 0.237658 0.225069 0.242500 0.226430 0.252568 0.329707 0.337483 0.307239 0.290206 0.257273 0.255754 0.297061 0.297228</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="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.930913 0.931004 -0.514682 -0.506821 -0.523712 -0.498332 -0.192123 -0.193395 -0.189803 -0.185220 -0.370599 -0.370494 0.024702 0.024619 0.193053 0.188391 0.116873 0.110042 0.043292 0.046992 0.032254 0.043312 -0.019251 -0.058014 0.025905 0.057561 0.398691 0.396827 0.085521 0.083483 -0.055634 -0.055354</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">7.18141887e-01 1.79901663e+00 3.63727663e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.25935933e+02 2.07834758e+01 2.81095066e+02 4.60437022e+01 -2.12497299e+01 2.40191577e+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">-10.2678 -2.1326 0.0017 0.0020 0.0020 3.8608 8.1270 12.3258 14.6260</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">3.7762 12.0343 14.1488 18.9597 25.7471 36.4880 43.1281 55.2929 58.2094 83.3290 104.8386 107.6646 119.9477 136.0227 142.6833 160.1731 167.1681 179.3066 189.0280 190.5567 193.6849 199.0613 203.0392 212.1833 226.4661 230.2443 239.5794 254.7363 274.9146 286.1807 303.8678 330.0383 344.4595 374.8386 380.1034 393.5720 399.7127 404.2958 417.2080 419.5000 424.2354 427.5922 436.0102 471.6521 480.1041 510.5501 515.0131 516.7338 520.6870 578.7317 597.1426 637.0920 638.0769 669.3867 670.7338 685.9559 687.7555 701.5055 702.8653 754.9283 755.5155 779.2101 791.2382 793.3378 809.2505 811.2990 816.3037 825.6451 840.9484 875.6452 919.5456 921.6150 927.6175 941.2637 944.1174 956.6751 960.8840 968.4200 974.9786 981.1309 981.3882 1006.0548 1012.6681 1026.1981 1052.0171 1052.5812 1058.0434 1078.8099 1079.7236 1085.1393 1096.1670 1097.3985 1099.7867 1109.7258 1142.1200 1160.2609 1168.0690 1170.8645 1212.3581 1213.3693 1261.6956 1266.2165 1266.5489 1270.7905 1288.3454 1294.9886 1324.3484 1331.8315 1344.3130 1353.3561 1376.0746 1376.7075 1400.2463 1402.1470 1403.7445 1410.2194 1424.0697 1425.4267 1446.1870 1447.4749 1456.6554 1464.0294 1466.1899 1480.1805 1482.1297 1488.6852 1584.3278 1585.4938 1600.3600 1601.6432 2966.9319 2969.3615 2988.4558 2996.2429 2998.2882 3001.0808 3045.1270 3049.7647 3091.1562 3094.2789 3112.2910 3117.8175 3153.4718 3158.0635 3168.5203 3169.5748 3173.1699 3180.7998 3188.7732 3188.9193</array>
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                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.34459999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N4O8S2/c1-13-11-20(32(29,30)18-8-4-6-16(10-18)22(25)26)14(2)12-19(13)31(27,28)17-7-3-5-15(9-17)21(23)24/h3-10,13-14H,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,29,30,31,32,25,26,23,24,18,17,15,16,27,28,21,22,11,12,13,14,7,9,8,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s12;s11s16;s12s15;s15;s16;s1;s2;s21;s22;s21;s22;s13s23;s14s24;s25;s26;s27s29;s28s30;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
