<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258245</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="2.45178"
                        y3="-0.51219"
                        z3="1.20509"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.4520"
                        y3="-0.51155"
                        z3="-1.20572"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.65406"
                        y3="-1.88813"
                        z3="1.6018"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.89927"
                        y3="0.43988"
                        z3="2.15459"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.65442"
                        y3="-1.88737"
                        z3="-1.60273"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.89938"
                        y3="0.44062"
                        z3="-2.15506"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.96096"
                        y3="-1.58625"
                        z3="-2.45668"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.9590"
                        y3="-1.58285"
                        z3="2.45903"/>
                  <atom elementType="O"
                        id="a9"
                        x3="7.57268"
                        y3="-0.15163"
                        z3="-2.4186"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-7.57024"
                        y3="-0.14767"
                        z3="2.4215"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.46059"
                        y3="-0.53729"
                        z3="-0.21547"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-1.46087"
                        y3="-0.53703"
                        z3="0.21488"/>
                  <atom elementType="N"
                        id="a13"
                        x3="6.51325"
                        y3="-0.5950"
                        z3="-2.00632"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-6.51145"
                        y3="-0.59182"
                        z3="2.00838"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.65656"
                        y3="-1.77698"
                        z3="-0.40645"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.6398"
                        y3="0.68544"
                        z3="-0.43373"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.65709"
                        y3="-1.7769"
                        z3="0.40571"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.63984"
                        y3="0.68551"
                        z3="0.4333"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.93751"
                        y3="0.15531"
                        z3="0.6066"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.93767"
                        y3="0.15604"
                        z3="-0.60717"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.62477"
                        y3="-0.4519"
                        z3="-0.43466"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.62402"
                        y3="-0.45005"
                        z3="0.43535"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.45511"
                        y3="1.31653"
                        z3="1.20552"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.45619"
                        y3="1.31619"
                        z3="-1.20738"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.84062"
                        y3="0.09887"
                        z3="-0.89436"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.83986"
                        y3="0.10077"
                        z3="0.89501"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.65286"
                        y3="1.86088"
                        z3="0.75897"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.65396"
                        y3="1.86055"
                        z3="-0.76092"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.37368"
                        y3="1.26689"
                        z3="-0.29732"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.37388"
                        y3="1.26766"
                        z3="0.29661"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.64892"
                        y3="1.87312"
                        z3="-0.74603"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.6492"
                        y3="1.87383"
                        z3="0.74518"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.27099"
                        y3="-2.66899"
                        z3="-0.13321"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.44259"
                        y3="-1.87466"
                        z3="-1.49748"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.36645"
                        y3="0.72901"
                        z3="-1.52064"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.24507"
                        y3="1.59344"
                        z3="-0.23051"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.44314"
                        y3="-1.87475"
                        z3="1.49674"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.27169"
                        y3="-2.66875"
                        z3="0.13236"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.24493"
                        y3="1.59366"
                        z3="0.23018"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.36648"
                        y3="0.72889"
                        z3="1.52021"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.23971"
                        y3="-1.36449"
                        z3="-0.91994"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.23821"
                        y3="-1.36175"
                        z3="0.9217"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.9064"
                        y3="1.79415"
                        z3="2.03117"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.90814"
                        y3="1.7930"
                        z3="-2.03394"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.04722"
                        y3="2.76134"
                        z3="1.23331"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.04904"
                        y3="2.76016"
                        z3="-1.23627"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.49086"
                        y3="1.15762"
                        z3="-0.66685"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.6220"
                        y3="2.13634"
                        z3="-1.82132"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.93155"
                        y3="2.77689"
                        z3="-0.19147"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.93308"
                        y3="2.77617"
                        z3="0.18892"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.49067"
                        y3="1.15753"
                        z3="0.66838"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.62141"
                        y3="2.13941"
                        z3="1.81987"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a20" 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 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a50" 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/c1-13-3-5-15(11-17(13)21(23)24)31(27,28)19-7-9-20(10-8-19)32(29,30)16-6-4-14(2)18(12-16)22(25)26/h3-6,11-12H,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,23,24,15,16,17,18,21,22,29,30,19,20,25,26,11,12,13,14,7,9,8,10,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s11;s12s15;s12s16;s1;s2;s19;s20;s19;s20;s13s21;s14s22;s23;s24;s25s27;s26s28;s29;s30;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s27;s28;s31;s31;s31;s32;s32;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-21253.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=000258245.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258245</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 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 4 11 19 5 6 12 20 13 14 13 14 15 16 17 18 25 26 17 33 34 18 35 36 37 38 39 40 21 23 22 24 25 41 26 42 27 43 28 44 29 30 29 45 30 46 31 32 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4462 1.4537 1.7324 1.7353 1.4462 1.4537 1.7324 1.7353 1.2208 1.2208 1.2202 1.2202 1.4899 1.4888 1.4899 1.4888 1.4732 1.4732 1.5444 1.1171 1.1161 1.5457 1.1216 1.11 1.1161 1.1171 1.11 1.1216 1.3875 1.4054 1.3875 1.4054 1.4117 1.103 1.4117 1.103 1.3894 1.1004 1.3894 1.1004 1.4159 1.4159 1.41 1.0915 1.41 1.0915 1.4816 1.4816 1.1077 1.1074 1.0974 1.0974 1.1077 1.1074</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 17 7 7 9 8 8 10 11 11 11 17 17 33 11 11 11 18 18 35 12 12 12 15 15 37 12 12 12 16 16 39 1 1 21 2 2 22 19 19 25 20 20 26 19 19 27 20 20 28 13 13 21 14 14 22 23 23 29 24 24 30 25 25 27 26 26 28 29 29 29 47 47 48 30 30 30 50 50 51</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 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 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">4 11 19 11 19 19 6 12 20 12 20 20 15 16 16 17 18 18 9 25 25 10 26 26 17 33 34 33 34 34 18 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 21 23 23 22 24 24 25 41 41 26 42 42 27 43 43 28 44 44 21 29 29 22 30 30 29 45 45 30 46 46 27 31 31 28 32 32 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">119.8085 106.9287 109.9273 109.1251 107.383 102.2766 119.805 106.9299 109.929 109.1272 107.382 102.2767 115.21 115.0724 111.535 115.2095 115.0714 111.5347 124.274 117.0207 118.7052 124.274 117.0207 118.7052 113.052 109.6479 107.5524 109.8317 110.5483 105.9425 111.9765 107.9591 110.1438 109.9873 110.4068 106.173 113.0519 107.5522 109.6478 110.5485 109.8315 105.9429 111.9764 110.1435 107.9591 110.4066 109.9873 106.1736 120.9688 119.0911 119.9326 120.9716 119.0884 119.9325 120.0147 121.2871 118.6981 120.0146 121.2877 118.6976 120.2832 119.6524 120.0644 120.2834 119.6527 120.0639 117.0817 122.3369 120.5813 117.0819 122.3366 120.5815 121.0931 119.6717 119.2349 121.0929 119.6716 119.2352 118.0944 122.2674 119.6382 118.0944 122.2668 119.6388 111.6081 111.7411 113.93 103.9708 107.4628 107.531 113.9299 111.6118 111.737 107.4616 107.5321 103.9714</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="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">3 3 4 4 19 19 3 3 4 4 11 11 5 5 6 6 20 20 5 5 6 6 12 12 1 1 1 16 16 16 1 1 1 15 15 15 2 2 2 18 18 18 2 2 2 17 17 17 7 7 9 9 8 8 10 10 11 11 11 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 23 23 1 1 21 21 2 2 24 24 2 2 22 22 19 19 41 41 20 20 42 42 19 19 43 43 20 20 44 44 13 13 21 21 14 14 22 22 23 23 45 45 24 24 46 46 25 25 25 27 27 27 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">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 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 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 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 25 25 25 25 26 26 26 26 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 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 29 29 29 29 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">15 16 15 16 15 16 21 23 21 23 21 23 17 18 17 18 17 18 22 24 22 24 22 24 17 33 34 17 33 34 18 35 36 18 35 36 15 37 38 15 37 38 16 39 40 16 39 40 21 29 21 29 22 30 22 30 12 37 38 12 37 38 12 37 38 12 39 40 12 39 40 12 39 40 25 41 25 41 27 43 27 43 26 42 26 42 28 44 28 44 13 29 13 29 14 30 14 30 29 45 29 45 30 46 30 46 27 31 27 31 28 32 28 32 25 31 25 31 26 32 26 32 47 48 49 47 48 49 50 51 52 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">21.5538 153.4798 -109.4054 22.5205 137.0745 -90.9996 55.6221 -123.3803 -172.499 8.4987 -57.6979 123.2998 21.5475 153.4714 -109.4097 22.5142 137.0704 -91.0056 55.7264 -123.2751 -172.3986 8.5999 -57.5956 123.4029 82.3142 -40.6027 -155.3632 -51.2604 -174.1774 71.0622 -80.0677 158.7156 43.1986 53.5748 -67.642 176.8411 82.3117 -155.3656 -40.6049 -51.2607 71.0619 -174.1773 -80.0654 43.2004 158.7179 53.5751 176.8409 -67.6416 0.7835 -179.3041 -179.3095 0.6029 0.7187 -179.3691 -179.3767 0.5355 50.5305 -70.102 173.3451 173.3453 52.7128 -63.84 -70.1022 169.2652 52.7124 -55.3504 -178.4676 64.6884 64.6885 -58.4287 -175.2727 -178.4682 58.4147 -58.4293 -179.1872 0.9289 -0.1931 179.923 179.0566 -0.9695 0.0437 -179.9824 -179.1846 0.9336 -0.1915 179.9267 179.0515 -0.9786 0.0394 -179.9907 -179.7655 0.3205 0.1214 -179.7927 -179.7624 0.3238 0.1224 -179.7914 -0.019 -179.8186 -179.9927 0.2076 -0.0169 -179.8175 -179.9867 0.2127 179.8004 -0.174 -0.2902 179.7354 179.7951 -0.1778 -0.2957 179.7314 0.1409 -179.884 179.9414 -0.0835 0.1437 -179.8826 179.9452 -0.0812 -58.2956 57.6498 179.7736 121.7304 -122.3242 -0.2005 179.8238 -58.2442 57.7018 -0.1487 121.7833 -122.2707</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">294</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= 20582 LenP2D= 60829.</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= 4.38D-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 20 out of a maximum of 294</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">0.00093 0.00373 0.00460 0.00666 0.00687 0.00725 0.00868 0.00894 0.00956 0.01009 0.01227 0.01531 0.01531 0.01565 0.01576 0.01591 0.01791 0.01793 0.01909 0.01911 0.02049 0.02057 0.02067 0.02068 0.02096 0.02098 0.02129 0.02136 0.02166 0.02184 0.02424 0.03467 0.03472 0.04102 0.04346 0.05201 0.05534 0.05677 0.05789 0.07343 0.07346 0.07378 0.07379 0.08004 0.08360 0.09518 0.09629 0.09747 0.09754 0.09908 0.10018 0.10305 0.10526 0.10606 0.10819 0.11126 0.11504 0.12288 0.12809 0.13021 0.14879 0.15747 0.15884 0.15929 0.15977 0.15996 0.15999 0.16000 0.16000 0.16007 0.16019 0.16027 0.16054 0.16108 0.16504 0.17882 0.18279 0.19069 0.19451 0.20227 0.22066 0.22391 0.22586 0.23511 0.24482 0.24608 0.24980 0.24981 0.25000 0.25000 0.25000 0.25005 0.25025 0.25138 0.26651 0.27166 0.27607 0.28298 0.30766 0.31402 0.31524 0.31830 0.31862 0.31959 0.31963 0.31997 0.32260 0.32393 0.32599 0.32619 0.32825 0.32840 0.32872 0.32916 0.33336 0.33428 0.33525 0.33637 0.33660 0.33746 0.33960 0.33980 0.34360 0.34386 0.34642 0.34659 0.35266 0.36380 0.38313 0.39654 0.41069 0.42332 0.42611 0.43175 0.44135 0.44313 0.46223 0.46339 0.47101 0.47275 0.48788 0.55303 0.61455 0.74889 0.91292 0.94304 0.95059 0.95284 0.95366 0.97656</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.61309613D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169542 0.00000145 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000129 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="284">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000159 0.000024 0.007052 0.001696</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">-4.538514e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 4 11 19 5 6 12 20 13 14 13 14 15 16 17 18 25 26 17 33 34 18 35 36 37 38 39 40 21 23 22 24 25 41 26 42 27 43 28 44 29 30 29 45 30 46 31 32 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.6313 1.6422 1.9429 1.8871 1.6313 1.6422 1.9429 1.8871 1.2901 1.2901 1.2901 1.2901 1.4934 1.4931 1.4934 1.4931 1.4936 1.4936 1.5466 1.1037 1.1081 1.5514 1.1075 1.1041 1.1081 1.1037 1.1041 1.1075 1.3949 1.4035 1.3949 1.4035 1.4144 1.0935 1.4144 1.0934 1.4094 1.095 1.4094 1.095 1.4298 1.4298 1.4225 1.0948 1.4225 1.0948 1.5142 1.5142 1.1035 1.1035 1.1027 1.1027 1.1035 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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</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 17 7 7 9 8 8 10 11 11 11 17 17 33 11 11 11 18 18 35 12 12 12 15 15 37 12 12 12 16 16 39 1 1 21 2 2 22 19 19 25 20 20 26 19 19 27 20 20 28 13 13 21 14 14 22 23 23 29 24 24 30 25 25 27 26 26 28 29 29 29 47 47 48 30 30 30 50 50 51</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 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 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">4 11 19 11 19 19 6 12 20 12 20 20 15 16 16 17 18 18 9 25 25 10 26 26 17 33 34 33 34 34 18 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 21 23 23 22 24 24 25 41 41 26 42 42 27 43 43 28 44 44 21 29 29 22 30 30 29 45 45 30 46 46 27 31 31 28 32 32 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">121.645 106.124 108.7238 112.0223 105.6662 100.6408 121.6438 106.1221 108.7261 112.0248 105.6661 100.6393 109.5058 110.0979 113.2055 109.5059 110.098 113.2058 123.5235 117.7188 118.7576 123.5261 117.7277 118.7461 114.9466 108.299 105.2172 109.7579 110.361 107.9672 114.3876 105.5122 109.1632 109.5198 109.8717 108.1447 114.9462 105.2177 108.2984 110.3606 109.7585 107.9674 114.3872 109.1631 105.5129 109.8718 109.5201 108.1441 118.973 117.8577 123.1271 118.9728 117.8575 123.1275 117.6248 122.6521 119.7203 117.6233 122.6534 119.7205 117.6967 120.1588 122.1334 117.6965 120.1589 122.1335 115.2279 122.2178 122.5543 115.2433 122.2013 122.5553 122.71 119.0734 118.2162 122.7085 119.074 118.2171 116.2849 125.4234 118.2917 116.2867 125.4124 118.3008 111.4907 111.8011 109.9956 105.4505 108.9801 108.982 109.9987 111.4919 111.7963 108.9809 108.9828 105.4493</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">3 3 4 4 19 19 3 3 4 4 11 11 5 5 6 6 20 20 5 5 6 6 12 12 1 1 1 16 16 16 1 1 1 15 15 15 2 2 2 18 18 18 2 2 2 17 17 17 7 7 9 9 8 8 10 10 11 11 11 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 23 23 1 1 21 21 2 2 24 24 2 2 22 22 19 19 41 41 20 20 42 42 19 19 43 43 20 20 44 44 13 13 21 21 14 14 22 22 23 23 45 45 24 24 46 46 25 25 25 27 27 27 26 26 26 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">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 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 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 29 29 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 25 25 25 25 26 26 26 26 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 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 29 29 29 29 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">15 16 15 16 15 16 21 23 21 23 21 23 17 18 17 18 17 18 22 24 22 24 22 24 17 33 34 17 33 34 18 35 36 18 35 36 15 37 38 15 37 38 16 39 40 16 39 40 21 29 21 29 22 30 22 30 12 37 38 12 37 38 12 37 38 12 39 40 12 39 40 12 39 40 25 41 25 41 27 43 27 43 26 42 26 42 28 44 28 44 13 29 13 29 14 30 14 30 29 45 29 45 30 46 30 46 27 31 27 31 28 32 28 32 25 31 25 31 26 32 26 32 47 48 49 47 48 49 50 51 52 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">24.5229 149.6046 -110.3917 14.6899 137.746 -97.1723 39.1527 -138.5586 171.251 -6.4603 -72.0733 110.2154 24.5364 149.6185 -110.377 14.7051 137.7608 -97.1572 39.1706 -138.5408 171.2688 -6.4426 -72.0534 110.2352 77.9976 -45.1311 -160.3871 -45.2667 -168.3954 76.3486 -76.537 163.0276 47.0127 46.4003 -74.0351 169.95 77.9972 -160.3878 -45.1315 -45.2674 76.3477 -168.3961 -76.5366 47.0128 163.0273 46.401 169.9504 -74.0351 4.974 -175.0883 -174.8996 5.0381 4.8812 -175.1838 -174.9923 4.9428 45.3071 -73.471 167.6525 167.6531 48.875 -70.0015 -73.4708 167.7511 48.8746 -47.7114 -170.8792 70.4711 70.4703 -52.6975 -171.3472 -170.8797 65.9525 -52.6971 -178.1022 1.2863 -0.5185 178.87 178.1677 -0.6454 0.5586 -178.2544 -178.1071 1.2836 -0.5233 178.8674 178.1666 -0.6452 0.5574 -178.2544 -179.9058 0.1567 0.687 -179.2505 -179.9011 0.1641 0.6896 -179.2452 -0.2373 180.0055 178.5508 -1.2064 -0.2322 180.0105 178.5546 -1.2028 -179.7992 0.1318 0.1339 -179.9351 -179.8002 0.1251 0.13 -179.9446 -0.0916 179.9722 179.6676 -0.2686 -0.0942 179.9749 179.6651 -0.2658 -61.2571 56.5082 177.7298 118.6726 -123.5621 -2.3404 177.7777 -61.2055 56.556 -2.2983 118.7185</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.451776"
                                 y3="-0.512189"
                                 z3="1.20509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.4520"
                                 y3="-0.511546"
                                 z3="-1.205719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.654064"
                                 y3="-1.888127"
                                 z3="1.601797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.899271"
                                 y3="0.439884"
                                 z3="2.154592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.654419"
                                 y3="-1.887372"
                                 z3="-1.60273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.899375"
                                 y3="0.440617"
                                 z3="-2.155063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.960964"
                                 y3="-1.586254"
                                 z3="-2.456683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.958998"
                                 y3="-1.582849"
                                 z3="2.459034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.572685"
                                 y3="-0.15163"
                                 z3="-2.418601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-7.570236"
                                 y3="-0.147669"
                                 z3="2.421497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.460589"
                                 y3="-0.537292"
                                 z3="-0.215473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-1.460873"
                                 y3="-0.537027"
                                 z3="0.214883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.513247"
                                 y3="-0.594998"
                                 z3="-2.006319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-6.511452"
                                 y3="-0.591819"
                                 z3="2.008382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.656559"
                                 y3="-1.776984"
                                 z3="-0.406449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.639803"
                                 y3="0.685438"
                                 z3="-0.433734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.657086"
                                 y3="-1.776903"
                                 z3="0.405713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.639841"
                                 y3="0.685513"
                                 z3="0.433297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.937506"
                                 y3="0.155313"
                                 z3="0.606596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.937673"
                                 y3="0.156044"
                                 z3="-0.607168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.624769"
                                 y3="-0.451901"
                                 z3="-0.434663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.624016"
                                 y3="-0.450047"
                                 z3="0.435351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.455113"
                                 y3="1.316528"
                                 z3="1.205521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.456191"
                                 y3="1.316188"
                                 z3="-1.207383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.840615"
                                 y3="0.098865"
                                 z3="-0.894364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.839855"
                                 y3="0.100771"
                                 z3="0.895007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.652855"
                                 y3="1.860884"
                                 z3="0.758971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.653961"
                                 y3="1.860554"
                                 z3="-0.760915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.373675"
                                 y3="1.26689"
                                 z3="-0.297324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.37388"
                                 y3="1.26766"
                                 z3="0.296607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.648923"
                                 y3="1.873122"
                                 z3="-0.746033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.649202"
                                 y3="1.873834"
                                 z3="0.745184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.270992"
                                 y3="-2.668991"
                                 z3="-0.133211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.442592"
                                 y3="-1.874659"
                                 z3="-1.497482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.366454"
                                 y3="0.729005"
                                 z3="-1.520644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.24507"
                                 y3="1.593444"
                                 z3="-0.230509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.443141"
                                 y3="-1.874746"
                                 z3="1.496735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.271694"
                                 y3="-2.668755"
                                 z3="0.132363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.24493"
                                 y3="1.593664"
                                 z3="0.230175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.366482"
                                 y3="0.728888"
                                 z3="1.520212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.239708"
                                 y3="-1.364492"
                                 z3="-0.919939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.238212"
                                 y3="-1.361749"
                                 z3="0.921703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.906398"
                                 y3="1.794145"
                                 z3="2.031173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.908141"
                                 y3="1.792999"
                                 z3="-2.03394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.047215"
                                 y3="2.761341"
                                 z3="1.23331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.049038"
                                 y3="2.760159"
                                 z3="-1.236273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.490856"
                                 y3="1.157619"
                                 z3="-0.66685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.621995"
                                 y3="2.136338"
                                 z3="-1.821319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.931552"
                                 y3="2.77689"
                                 z3="-0.19147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.933077"
                                 y3="2.776166"
                                 z3="0.188921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.490667"
                                 y3="1.157525"
                                 z3="0.668383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.621405"
                                 y3="2.139409"
                                 z3="1.819868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a20" 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 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a50" 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/c1-13-3-5-15(11-17(13)21(23)24)31(27,28)19-7-9-20(10-8-19)32(29,30)16-6-4-14(2)18(12-16)22(25)26/h3-6,11-12H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,23,24,15,16,17,18,21,22,29,30,19,20,25,26,11,12,13,14,7,9,8,10,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s11;s12s15;s12s16;s1;s2;s19;s20;s19;s20;s13s21;s14s22;s23;s24;s25s27;s26s28;s29;s30;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s27;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3385791 0.0435766 0.0428997</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-18.81012 -18.76825 -18.76824 -18.76656 -18.76655 -14.23901 -14.23901 -14.04052 -14.04051 -9.99206 -9.99206 -9.97394 -9.97394 -9.96898 -9.96898 -9.96469 -9.96469 -9.95964 -9.95964 -9.95271 -9.95264 -9.95038 -9.95030 -9.95028 -9.95028 -9.91474 -9.91474 -7.94683 -7.94683 -5.96673 -5.96672 -5.96375 -5.96374 -5.96214 -5.96213 -1.18963 -1.18963 -1.11042 -1.11006 -1.01808 -1.01808 -0.98554 -0.98544 -0.90039 -0.86473 -0.85366 -0.85182 -0.78826 -0.78551 -0.75958 -0.75848 -0.72222 -0.71266 -0.70016 -0.68023 -0.67442 -0.65956 -0.63491 -0.61344 -0.60811 -0.59748 -0.58725 -0.58123 -0.54764 -0.53708 -0.53201 -0.52055 -0.52054 -0.49976 -0.49874 -0.48527 -0.48467 -0.48239 -0.47919 -0.46659 -0.46234 -0.46091 -0.45301 -0.45185 -0.44573 -0.43893 -0.43195 -0.43047 -0.42564 -0.41688 -0.41463 -0.40848 -0.40519 -0.40501 -0.38025 -0.38015 -0.37622 -0.37243 -0.36750 -0.36697 -0.36526 -0.35857 -0.35545 -0.35480 -0.33643 -0.33627 -0.31331 -0.30340 -0.29281 -0.29246 -0.29184 -0.28846 -0.28738 -0.28309 -0.28247 -0.27848 -0.27688 -0.27512 -0.27186 -0.27095 -0.26975 -0.26713 -0.25390 -0.25382 -0.24669 -0.20026</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.13940 -0.13929 -0.09780 -0.09748 -0.06607 -0.06606 -0.01661 -0.01463 0.01949 0.02320 0.03444 0.03876 0.04316 0.04648 0.06239 0.06296 0.06893 0.07690 0.07932 0.08008 0.09449 0.09512 0.09924 0.10084 0.10553 0.10787 0.11315 0.11885 0.11972 0.12209 0.13013 0.13063 0.13383 0.13993 0.14240 0.14344 0.14798 0.15558 0.15563 0.16100 0.16325 0.16506 0.17179 0.18075 0.18683 0.19622 0.19924 0.20329 0.20811 0.20834 0.21693 0.21728 0.21769 0.22187 0.23235 0.24619 0.24719 0.24937 0.25031 0.25932 0.26928 0.27564 0.27655 0.28266 0.28916 0.29623 0.29936 0.30483 0.31024 0.31151 0.31420 0.31592 0.32122 0.32757 0.33102 0.33184 0.33836 0.34401 0.34548 0.34982 0.35050 0.35304 0.35696 0.35723 0.36357 0.36474 0.36924 0.37515 0.38386 0.38711 0.39025 0.39033 0.39338 0.39434 0.39597 0.41635 0.43711 0.44339 0.45408 0.45723 0.46453 0.47669 0.48219 0.48690 0.49347 0.49847 0.50327 0.50703 0.52102 0.52923 0.53517 0.53648 0.55095 0.55537 0.56552 0.56785 0.57685 0.58583 0.59046 0.59190 0.59949 0.60210 0.60304 0.61238 0.61932 0.62701 0.63941 0.65676 0.66184 0.66392 0.66829 0.67178 0.68100 0.69035 0.70089 0.70170 0.71402 0.72173 0.73806 0.74290 0.74884 0.75422 0.77847 0.77917 0.78387 0.79171 0.80207 0.81099 0.82265 0.84207 0.84325 0.85805 0.86334 0.86574 0.87146 0.88476 0.88842 0.89598 0.90028 0.90480 0.90791 0.92866 0.94253 0.94510 0.95983 0.96174 0.97735 0.98053 0.99894 1.00067 1.02412 1.03880 1.04096 1.04545 1.05578 1.05741 1.07280 1.07368 1.08396 1.09768 1.10767 1.11896 1.13352 1.13421 1.15060 1.16195 1.19232 1.19631 1.20602 1.25614 1.26972 1.29648 1.30936 1.31049 1.31589 1.34711 1.37045 1.37439 1.39900 1.41624 1.44987 1.46706 1.54728 1.56015 1.59835 1.60474 1.68668 1.69361 1.80004 1.80033 5.07033 5.07876 5.12931 5.17643 5.21203 5.23235 7.43760 7.44627 22.25451 22.25498 22.44062 22.51114 22.51321 22.53483 22.54569 22.55634 22.60030 22.60957 22.61131 22.63858 22.64756 22.65611 22.67230 22.67510 22.75574 22.75767 31.32335 31.32339 31.46492 31.49117 41.46148 41.46160 41.51497 41.52330 41.53351 41.53396 41.58562 41.58566 191.71063 191.72079</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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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.384582"
                                 y3="-2.144208"
                                 z3="-1.972787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.385822"
                                 y3="-2.142867"
                                 z3="1.972995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="8.126091"
                                 y3="-0.684416"
                                 z3="-2.031173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-8.125224"
                                 y3="-0.6806"
                                 z3="2.033232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.439271"
                                 y3="-0.398103"
                                 z3="-0.411338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-1.439443"
                                 y3="-0.39808"
                                 z3="0.410983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.942994"
                                 y3="-1.027543"
                                 z3="-1.647795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-6.943018"
                                 y3="-1.025414"
                                 z3="1.648626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.622892"
                                 y3="-1.647697"
                                 z3="-0.458217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.615319"
                                 y3="0.84561"
                                 z3="-0.472472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.623034"
                                 y3="-1.647646"
                                 z3="0.458058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.615529"
                                 y3="0.845663"
                                 z3="0.471942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.165861"
                                 y3="0.246951"
                                 z3="0.504952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.165876"
                                 y3="0.247221"
                                 z3="-0.505452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.930714"
                                 y3="-0.587655"
                                 z3="-0.310067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.930672"
                                 y3="-0.586859"
                                 z3="0.310166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.574809"
                                 y3="1.535584"
                                 z3="0.881922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.574787"
                                 y3="1.535668"
                                 z3="-0.883127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.16958"
                                 y3="-0.09119"
                                 z3="-0.778319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.169394"
                                 y3="-0.089965"
                                 z3="0.778368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.814459"
                                 y3="1.997757"
                                 z3="0.39615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.814356"
                                 y3="1.998202"
                                 z3="-0.397475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.651598"
                                 y3="1.212894"
                                 z3="-0.444418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.651371"
                                 y3="1.213892"
                                 z3="0.443733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.963542"
                                 y3="1.809288"
                                 z3="-0.909204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.96331"
                                 y3="1.810375"
                                 z3="0.90841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.276433"
                                 y3="-2.498503"
                                 z3="-0.199234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.321516"
                                 y3="-1.758617"
                                 z3="-1.518791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.275293"
                                 y3="0.924265"
                                 z3="-1.52351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.257093"
                                 y3="1.716702"
                                 z3="-0.252613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.321648"
                                 y3="-1.758401"
                                 z3="1.518647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.276563"
                                 y3="-2.498501"
                                 z3="0.199205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.257331"
                                 y3="1.716704"
                                 z3="0.251952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.27551"
                                 y3="0.924496"
                                 z3="1.522969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.61274"
                                 y3="-1.597265"
                                 z3="-0.584324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.612768"
                                 y3="-1.596341"
                                 z3="0.584949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.948526"
                                 y3="2.138832"
                                 z3="1.547369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.948554"
                                 y3="2.138481"
                                 z3="-1.549016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.155495"
                                 y3="2.999631"
                                 z3="0.676228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.155409"
                                 y3="2.999901"
                                 z3="-0.678156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.824673"
                                 y3="1.216397"
                                 z3="-0.556294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.043162"
                                 y3="1.816951"
                                 z3="-2.009795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.061758"
                                 y3="2.841973"
                                 z3="-0.535295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.062142"
                                 y3="2.842558"
                                 z3="0.533298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.824406"
                                 y3="1.216701"
                                 z3="0.556714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.042322"
                                 y3="1.819333"
                                 z3="2.009041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" 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 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a32 a50" 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/c1-13-3-5-15(11-17(13)21(23)24)31(27,28)19-7-9-20(10-8-19)32(29,30)16-6-4-14(2)18(12-16)22(25)26/h3-6,11-12H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,23,24,15,16,17,18,21,22,29,30,19,20,25,26,11,12,13,14,7,9,8,10,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s11;s12s15;s12s16;s1;s2;s19;s20;s19;s20;s13s21;s14s22;s23;s24;s25s27;s26s28;s29;s30;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s27;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3428238 0.0395048 0.0392161</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= 323 325 328 328 330 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="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= 20012 LenP2D= 58812.</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= 5.34D-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= 320 321 321 322 323 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">-2310.83788258270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2311.20434067995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.366458097246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2311.57006070571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.365720025763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2305.23850262648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.331558079235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2311.53411681707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.295614190598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2311.00202218758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.532094629492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.10590864459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.103886457003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.13135970233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025451057743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14339421201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012034509683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14599543183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002601219815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14704548451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001050052680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14713200329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086518779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14715932934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027326054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14716224657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002917233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14681952714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000342719429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14682600780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006480653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14674553347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080474328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14682968772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084154246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14683602639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006338674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14683603760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14683603795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14683603805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14683603817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.14683603818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-2312.14683604</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">2.307263874371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.281692467978e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.505950069995e+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=   402653184 MDV=   402364283</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402364283 LenY=   402222466</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">-1.16858154e-03 3.20088178e+00 -1.50117689e-03</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">0.012346140 0.036336495 -0.111300858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012342274 0.036329712 0.111323549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027095764 -0.179324873 0.050785469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064682757 0.119081542 0.121534946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027114653 -0.179324932 -0.050829022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064697917 0.119094669 -0.121516605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044470463 -0.077848794 -0.034455892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044481964 -0.077833351 0.034477205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.082655259 0.033730386 -0.032680778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082601862 0.033796043 0.032753925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029804317 -0.003850279 -0.037606175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029799572 -0.003862927 0.037605365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033175845 0.027775785 0.049240345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033132498 0.027717893 -0.049306449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005026161 -0.013246016 -0.007031763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003413520 0.009672427 -0.011315268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005028983 -0.013245322 0.007028367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003412501 0.009677096 0.011316490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049274308 0.029091786 -0.017038484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049269867 0.029091469 0.017041627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001979191 -0.016269848 -0.013344329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001966969 -0.016255320 0.013362810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014311888 0.005377457 0.014518336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014298516 0.005365389 -0.014535780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017090289 0.006023076 0.018858356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017073087 0.006008219 -0.018876331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004735102 0.001462818 -0.001667470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004733017 0.001462458 0.001662865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003805444 0.000555457 -0.002605570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003806222 0.000551337 0.002613232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021799739 0.008400506 -0.009219215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021797645 0.008405447 0.009217315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003929508 0.007630753 0.000558861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723824 0.003270039 0.005255823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002310214 -0.002801757 0.010038960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001359834 -0.003051460 0.002112517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000723762 0.003270764 -0.005254858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003931403 0.007629825 -0.000557945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001360401 -0.003053698 -0.002112322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002311235 -0.002799684 -0.010039632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815989 0.004795646 0.001864270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001815707 0.004795116 -0.001869655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000189633 -0.002565499 -0.002569102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186339 -0.002560331 0.002573474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001302235 0.001218394 0.000046019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001303471 0.001216802 -0.000048124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001420837 0.001734749 0.000057390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226549 0.000017005 0.002111639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003714282 0.002782294 0.005108228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003710088 0.002777227 -0.005114237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001421318 0.001735761 -0.000062956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000231311 0.000012251 -0.002108559</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.179324932</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038229660</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">-2312.31728506952</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31732063723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035567709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31731558728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005049944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31732115033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005563042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31732115169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31732124286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31732129343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31732129430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31732129430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31732129411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000189</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">-2312.31732129</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">2.303398171388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.253243203703e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.367016897971e+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=   402653184 MDV=   402364283</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402364283 LenY=   402222466</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">-88.312074 -88.312071 -18.817653 -18.817642 -18.816433 -18.816429 -18.787387 -18.787386 -18.786132 -18.786131 -14.229666 -14.229666 -14.064084 -14.064082 -10.003956 -10.003950 -9.988964 -9.988959 -9.982031 -9.982020 -9.969583 -9.969573 -9.966920 -9.966916 -9.958497 -9.958495 -9.958089 -9.958022 -9.953976 -9.953903 -9.921899 -9.921879 -7.903561 -7.903559 -5.923571 -5.923568 -5.921707 -5.921704 -5.920476 -5.920471 -1.128137 -1.128136 -0.990606 -0.989361 -0.971987 -0.971983 -0.898842 -0.898743 -0.889473 -0.850181 -0.850020 -0.842471 -0.774032 -0.773410 -0.756139 -0.755792 -0.729857 -0.696813 -0.691922 -0.677444 -0.672176 -0.645039 -0.634823 -0.621716 -0.608269 -0.593939 -0.591682 -0.566012 -0.555149 -0.539336 -0.515703 -0.503911 -0.492674 -0.487963 -0.486644 -0.483048 -0.481297 -0.481119 -0.480638 -0.462327 -0.455428 -0.453599 -0.449518 -0.449411 -0.444231 -0.440673 -0.435583 -0.430657 -0.425372 -0.414228 -0.411648 -0.411284 -0.405779 -0.402805 -0.384614 -0.384587 -0.380802 -0.375215 -0.368492 -0.368328 -0.365216 -0.362651 -0.362633 -0.358217 -0.346545 -0.346402 -0.293672 -0.288525 -0.287626 -0.283357 -0.283005 -0.279843 -0.279674 -0.278086 -0.275265 -0.273463 -0.268819 -0.264307 -0.262220 -0.260585 -0.258510 -0.258374 -0.253469 -0.252657 -0.252637 -0.208355 -0.155562 -0.155484 -0.121908 -0.115582 -0.102642 -0.101907 -0.077211 -0.077202 -0.044417 -0.042610 -0.031278 -0.030737 -0.012227 -0.008690 0.038611 0.040666 0.046785 0.051600 0.052704 0.077840 0.078005 0.080842 0.086501 0.089546 0.091510 0.093950 0.105209 0.111632 0.112726 0.113950 0.121946 0.122877 0.123468 0.125297 0.129176 0.131018 0.138701 0.146608 0.146961 0.151559 0.153109 0.153137 0.154929 0.170322 0.173919 0.175813 0.184741 0.187510 0.188929 0.198243 0.198743 0.208200 0.215579 0.217031 0.217632 0.217685 0.237982 0.239870 0.241292 0.244747 0.256445 0.264993 0.265033 0.269122 0.281431 0.282543 0.286388 0.287814 0.292779 0.297662 0.297885 0.305775 0.306257 0.308748 0.312138 0.321915 0.325947 0.329458 0.330446 0.334314 0.337900 0.341269 0.343506 0.345178 0.347586 0.356812 0.361000 0.364587 0.368063 0.371098 0.377714 0.377789 0.378979 0.384677 0.389911 0.398781 0.407673 0.431047 0.438212 0.453600 0.457414 0.465759 0.469199 0.479429 0.484890 0.485705 0.493800 0.505799 0.513128 0.517142 0.527294 0.527812 0.538106 0.540237 0.561015 0.570357 0.570951 0.572063 0.576245 0.579706 0.587018 0.587569 0.589974 0.609033 0.614959 0.616465 0.630566 0.651119 0.654622 0.662993 0.666947 0.670738 0.673384 0.677401 0.688169 0.689211 0.694668 0.722429 0.726876 0.730770 0.735763 0.740267 0.760278 0.766745 0.771157 0.788359 0.790601 0.802631 0.808531 0.812382 0.816163 0.836334 0.843441 0.852417 0.857125 0.859231 0.867788 0.880806 0.885370 0.896797 0.899183 0.908584 0.925329 0.928962 0.954248 0.958940 0.961479 0.963957 0.991565 0.993531 1.013001 1.015693 1.034197 1.035309 1.051431 1.058667 1.064356 1.069148 1.071080 1.073770 1.093453 1.104944 1.127705 1.132748 1.148735 1.157225 1.176236 1.184513 1.215997 1.224324 1.229751 1.292869 1.293122 1.303362 1.307820 1.317418 1.365185 1.367055 1.379275 1.393723 1.396431 1.421035 1.456887 1.479272 1.553771 1.559220 1.580194 1.614593 1.734797 1.735716 5.057681 5.065680 5.130941 5.155452 5.178160 5.178913 7.398119 7.405622 22.234898 22.236118 22.431708 22.498413 22.500152 22.529716 22.535417 22.543285 22.588794 22.595705 22.596794 22.623850 22.628768 22.641802 22.655303 22.659180 22.734557 22.735624 31.324253 31.324326 31.441344 31.451510 41.414369 41.414800 41.429804 41.432066 41.438783 41.439789 41.539586 41.539765 191.643001 191.651185</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="376">121.097975 121.097975 29.116490 29.116488 29.116564 29.116563 29.118671 29.118824 29.118753 29.118825 22.046918 22.046918 22.048496 22.048476 15.954265 15.954264 15.952760 15.952762 15.956176 15.956173 15.952823 15.952822 15.954106 15.954108 15.954478 15.954478 15.958407 15.955780 15.958216 15.955784 15.955421 15.955420 18.406663 18.406661 17.468382 17.468438 17.474767 17.474772 17.476567 17.476707 2.498609 2.498606 2.533121 2.568400 2.818420 2.818441 2.838894 2.842745 1.776160 1.603270 1.580343 2.007040 1.836377 1.827848 1.694644 1.685345 1.483016 1.969913 1.853866 2.129611 2.240571 1.695419 1.952295 1.517789 1.880399 1.520174 1.595514 1.729396 2.170922 1.950334 1.872687 2.062961 1.727207 1.656791 1.712075 1.642932 1.672834 1.726544 1.705230 1.447811 1.865023 1.968468 1.771757 1.953284 1.722978 1.490291 1.295462 1.527940 1.601573 2.327165 1.330441 2.321234 1.057608 1.202253 1.385223 1.388315 1.203453 1.144416 1.421500 1.529625 1.250080 1.312851 1.316140 1.362594 1.486192 1.211293 1.932890 1.636157 1.822978 2.176000 2.068637 1.391309 1.803885 1.630406 2.201618 2.326568 2.268309 2.212367 2.252535 2.216101 2.277877 2.335872 2.208839 2.385737 2.564274 2.025877 2.435209 2.437702 3.098379 2.819601 1.883022 2.148954 1.814651 1.813689 2.769274 2.817395 2.799558 2.802028 2.781109 2.859241 2.391722 2.775013 2.113393 1.876230 1.950368 1.652633 1.727930 1.241396 1.357434 1.350874 1.503669 1.467092 1.497651 1.252834 1.276035 1.626051 1.761654 1.537911 1.634981 1.657967 1.332718 1.521380 1.298491 1.501597 1.531184 1.898187 0.927212 0.928560 2.138194 2.169377 2.344772 1.990408 1.486927 1.746726 1.711191 1.955363 1.741214 1.605803 1.404063 1.712833 1.650328 1.437358 1.303534 1.422706 1.391258 1.299787 1.525431 1.250606 1.432736 1.429433 1.774023 1.941895 1.860171 1.508939 1.694687 1.630966 1.553077 1.904215 1.943300 2.231552 2.203582 1.670377 2.128258 1.755494 1.942467 1.751992 1.565690 1.719601 1.903199 2.074261 1.927969 2.508823 2.718112 2.118853 2.248824 2.408236 1.778948 1.806966 2.221065 1.684178 1.709425 1.825884 1.941606 2.031763 2.145168 2.110950 2.203391 1.865313 2.315994 2.347738 2.097798 2.145446 2.180879 2.078579 2.262168 2.118851 2.335885 2.172129 2.713302 2.742036 2.470137 3.392783 3.132125 2.711703 2.633411 2.302812 2.266608 2.202460 2.324832 2.275355 2.159645 2.242116 2.453249 2.537108 2.553114 2.598362 2.582011 2.463460 2.653446 2.698907 2.340585 2.450903 2.483201 2.334570 2.332744 2.377600 2.778533 2.417626 2.645422 2.694237 2.430680 2.582770 2.534602 2.622504 2.622593 2.745198 2.542505 2.590926 2.743493 2.809776 2.680678 2.660225 2.634742 2.656857 2.587666 2.741032 2.912236 2.795030 2.814637 2.802893 2.918461 2.947571 2.958876 3.050804 3.079441 3.000629 3.002037 3.032532 3.008387 2.808431 3.040944 2.900230 2.809161 2.759432 2.548755 2.939249 3.024506 2.840625 2.973519 2.917313 2.796475 2.837197 2.856440 2.736207 2.810768 2.962268 3.609072 2.978210 2.943664 2.852876 2.839477 3.570136 3.845271 3.682770 3.963690 3.401061 3.536308 3.404488 4.454445 3.985406 4.833707 4.833458 4.776669 4.575886 5.351485 5.348792 13.869158 13.873260 13.817953 13.873824 13.862928 13.814786 29.762532 29.763601 57.408527 57.408432 57.409702 57.411989 57.412078 57.409354 57.406298 57.410403 57.376828 57.403433 57.403599 57.388269 57.388270 57.389402 57.396923 57.395805 57.385059 57.385168 80.066878 80.066862 80.070944 80.071047 105.854464 105.854622 105.851648 105.851859 105.850619 105.850511 105.838327 105.838303 495.427528 495.436572</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.303398171388D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21313.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T08:38:04.000+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>
                     <matrix cols="1"
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                        y3="-1.75861735"
                        z3="-1.51879145"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.27529269"
                        y3="0.9242647"
                        z3="-1.52351029"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.25709301"
                        y3="1.71670228"
                        z3="-0.25261288"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.32164813"
                        y3="-1.75840053"
                        z3="1.51864709"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2765631"
                        y3="-2.4985014"
                        z3="0.19920451"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.2573311"
                        y3="1.71670353"
                        z3="0.25195162"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.2755104"
                        y3="0.92449552"
                        z3="1.52296878"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.61274026"
                        y3="-1.59726451"
                        z3="-0.58432438"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.61276757"
                        y3="-1.59634135"
                        z3="0.58494863"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.94852609"
                        y3="2.13883192"
                        z3="1.54736911"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.94855367"
                        y3="2.13848083"
                        z3="-1.54901624"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.15549517"
                        y3="2.99963112"
                        z3="0.67622827"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.1554093"
                        y3="2.99990116"
                        z3="-0.67815623"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.82467272"
                        y3="1.21639718"
                        z3="-0.55629444"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.04316177"
                        y3="1.81695076"
                        z3="-2.00979509"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.06175841"
                        y3="2.8419733"
                        z3="-0.53529475"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.06214233"
                        y3="2.84255849"
                        z3="0.53329825"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.82440558"
                        y3="1.21670133"
                        z3="0.55671385"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.04232168"
                        y3="1.8193326"
                        z3="2.00904129"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a20" 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 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.34459999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N4O8S2/c1-13-3-5-15(11-17(13)21(23)24)31(27,28)19-7-9-20(10-8-19)32(29,30)16-6-4-14(2)18(12-16)22(25)26/h3-6,11-12H,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,23,24,15,16,17,18,21,22,29,30,19,20,25,26,11,12,13,14,7,9,8,10,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s11;s12s15;s12s16;s1;s2;s19;s20;s19;s20;s13s21;s14s22;s23;s24;s25s27;s26s28;s29;s30;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s27;s28;s31;s31;s31;s32;s32;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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258245</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="2.5318"
                        y3="-0.39685"
                        z3="1.19526"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.53195"
                        y3="-0.3971"
                        z3="-1.19561"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.72114"
                        y3="-1.96165"
                        z3="1.6156"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.0326"
                        y3="0.7319"
                        z3="2.27849"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.72152"
                        y3="-1.96199"
                        z3="-1.61546"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.03258"
                        y3="0.73122"
                        z3="-2.27922"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.38458"
                        y3="-2.14421"
                        z3="-1.97279"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.38582"
                        y3="-2.14287"
                        z3="1.9730"/>
                  <atom elementType="O"
                        id="a9"
                        x3="8.12609"
                        y3="-0.68442"
                        z3="-2.03117"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-8.12522"
                        y3="-0.6806"
                        z3="2.03323"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.43927"
                        y3="-0.3981"
                        z3="-0.41134"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-1.43944"
                        y3="-0.39808"
                        z3="0.41098"/>
                  <atom elementType="N"
                        id="a13"
                        x3="6.94299"
                        y3="-1.02754"
                        z3="-1.6478"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-6.94302"
                        y3="-1.02541"
                        z3="1.64863"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.62289"
                        y3="-1.6477"
                        z3="-0.45822"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.61532"
                        y3="0.84561"
                        z3="-0.47247"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.62303"
                        y3="-1.64765"
                        z3="0.45806"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.61553"
                        y3="0.84566"
                        z3="0.47194"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.16586"
                        y3="0.24695"
                        z3="0.50495"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.16588"
                        y3="0.24722"
                        z3="-0.50545"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.93071"
                        y3="-0.58766"
                        z3="-0.31007"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.93067"
                        y3="-0.58686"
                        z3="0.31017"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.57481"
                        y3="1.53558"
                        z3="0.88192"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.57479"
                        y3="1.53567"
                        z3="-0.88313"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.16958"
                        y3="-0.09119"
                        z3="-0.77832"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.16939"
                        y3="-0.08997"
                        z3="0.77837"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.81446"
                        y3="1.99776"
                        z3="0.39615"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.81436"
                        y3="1.9982"
                        z3="-0.39748"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.6516"
                        y3="1.21289"
                        z3="-0.44442"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.65137"
                        y3="1.21389"
                        z3="0.44373"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.96354"
                        y3="1.80929"
                        z3="-0.9092"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.96331"
                        y3="1.81038"
                        z3="0.90841"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.27643"
                        y3="-2.4985"
                        z3="-0.19923"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.32152"
                        y3="-1.75862"
                        z3="-1.51879"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.27529"
                        y3="0.92427"
                        z3="-1.52351"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.25709"
                        y3="1.7167"
                        z3="-0.25261"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.32165"
                        y3="-1.7584"
                        z3="1.51865"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.27656"
                        y3="-2.4985"
                        z3="0.19921"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.25733"
                        y3="1.7167"
                        z3="0.25195"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.27551"
                        y3="0.9245"
                        z3="1.52297"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.61274"
                        y3="-1.59727"
                        z3="-0.58432"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.61277"
                        y3="-1.59634"
                        z3="0.58495"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.94853"
                        y3="2.13883"
                        z3="1.54737"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.94855"
                        y3="2.13848"
                        z3="-1.54902"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.1555"
                        y3="2.99963"
                        z3="0.67623"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.15541"
                        y3="2.9999"
                        z3="-0.67816"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.82467"
                        y3="1.2164"
                        z3="-0.55629"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.04316"
                        y3="1.81695"
                        z3="-2.00979"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.06176"
                        y3="2.84197"
                        z3="-0.5353"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.06214"
                        y3="2.84256"
                        z3="0.5333"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.82441"
                        y3="1.2167"
                        z3="0.55671"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.04232"
                        y3="1.81933"
                        z3="2.00904"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a20" 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 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a50" 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/c1-13-3-5-15(11-17(13)21(23)24)31(27,28)19-7-9-20(10-8-19)32(29,30)16-6-4-14(2)18(12-16)22(25)26/h3-6,11-12H,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,23,24,15,16,17,18,21,22,29,30,19,20,25,26,11,12,13,14,7,9,8,10,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s11;s12s15;s12s16;s1;s2;s19;s20;s19;s20;s13s21;s14s22;s23;s24;s25s27;s26s28;s29;s30;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s27;s28;s31;s31;s31;s32;s32;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-22467.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=000258245-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258245</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">0.000496 0.000088 0.106057 0.023900</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.521161e-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">3549.6996302373</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="2.414189"
                                 y3="-0.324772"
                                 z3="1.41811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.414206"
                                 y3="-0.325885"
                                 z3="-1.418171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.565137"
                                 y3="-1.889496"
                                 z3="1.853974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.819544"
                                 y3="0.804061"
                                 z3="2.451939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.565123"
                                 y3="-1.890856"
                                 z3="-1.85314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.81958"
                                 y3="0.802348"
                                 z3="-2.45267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.536264"
                                 y3="-2.072112"
                                 z3="-1.390629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.537073"
                                 y3="-2.071676"
                                 z3="1.391504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="8.275829"
                                 y3="-0.612135"
                                 z3="-1.29247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-8.274994"
                                 y3="-0.609594"
                                 z3="1.294975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.470464"
                                 y3="-0.326354"
                                 z3="-0.280177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-1.470503"
                                 y3="-0.326543"
                                 z3="0.280106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="7.063099"
                                 y3="-0.955344"
                                 z3="-1.016922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-7.062973"
                                 y3="-0.954327"
                                 z3="1.018218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.661725"
                                 y3="-1.576044"
                                 z3="-0.400062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.655218"
                                 y3="0.917261"
                                 z3="-0.415284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.661505"
                                 y3="-1.576013"
                                 z3="0.400533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.655524"
                                 y3="0.917299"
                                 z3="0.414692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.10361"
                                 y3="0.31912"
                                 z3="0.877356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.103607"
                                 y3="0.318339"
                                 z3="-0.877736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.938697"
                                 y3="-0.515507"
                                 z3="0.134488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.938526"
                                 y3="-0.515721"
                                 z3="-0.134036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.476898"
                                 y3="1.607846"
                                 z3="1.289376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.477048"
                                 y3="1.606692"
                                 z3="-1.290809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.214583"
                                 y3="-0.018965"
                                 z3="-0.2206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.214362"
                                 y3="-0.018904"
                                 z3="0.220879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.755143"
                                 y3="2.070094"
                                 z3="0.916914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.755292"
                                 y3="2.069151"
                                 z3="-0.918586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.664514"
                                 y3="1.285215"
                                 z3="0.155089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.664443"
                                 y3="1.284857"
                                 z3="-0.155897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.012861"
                                 y3="1.881695"
                                 z3="-0.189993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.012893"
                                 y3="1.881255"
                                 z3="0.188913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.289431"
                                 y3="-2.426744"
                                 z3="-0.083276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.456894"
                                 y3="-1.687133"
                                 z3="-1.483414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.411018"
                                 y3="0.995743"
                                 z3="-1.492638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.274551"
                                 y3="1.788452"
                                 z3="-0.138758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.456643"
                                 y3="-1.686598"
                                 z3="1.483932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.289043"
                                 y3="-2.426973"
                                 z3="0.084112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.275044"
                                 y3="1.788241"
                                 z3="0.137793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.411345"
                                 y3="0.996304"
                                 z3="1.492013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.646756"
                                 y3="-1.525187"
                                 z3="-0.167096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.646503"
                                 y3="-1.525133"
                                 z3="0.168345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.793286"
                                 y3="2.21111"
                                 z3="1.895763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.793565"
                                 y3="2.209489"
                                 z3="-1.897807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.069529"
                                 y3="3.072041"
                                 z3="1.226369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.069839"
                                 y3="3.070777"
                                 z3="-1.22892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.838849"
                                 y3="1.288944"
                                 z3="0.238961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.191068"
                                 y3="1.889225"
                                 z3="-1.278976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.076974"
                                 y3="2.914439"
                                 z3="0.191087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.077715"
                                 y3="2.913378"
                                 z3="-0.193706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.838839"
                                 y3="1.28744"
                                 z3="-0.238665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.1905"
                                 y3="1.890345"
                                 z3="1.277988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" 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 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a32 a50" 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/c1-13-3-5-15(11-17(13)21(23)24)31(27,28)19-7-9-20(10-8-19)32(29,30)16-6-4-14(2)18(12-16)22(25)26/h3-6,11-12H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,28,23,24,15,16,17,18,21,22,29,30,19,20,25,26,11,12,13,14,7,9,8,10,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:52SSO1O1O1O1O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;;;s1;s2;s7s9;s8s10;s11;s11;s12s15;s12s16;s1;s2;s19;s20;s19;s20;s13s21;s14s22;s23;s24;s25s27;s26s28;s29;s30;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;s27;s28;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3428238 0.0395048 0.0392161</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= 20012 LenP2D= 58812.</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= 5.34D-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= 318 318 321 322 324 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">-2310.85725547798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.86821747279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010961994813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2284.18081749773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">26.687399975063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.74326213459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-26.562444636858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2310.82897002902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085707894439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.17799212020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.349022091173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.24068832282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062696202618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.27845289446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037764571649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.30961140154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031158507079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31403011979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004418718252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31645714117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002427021376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31668731896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230177788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31695663975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000269320790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31712562366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168983914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31713917040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013546735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31723149050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092320100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31722160383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009886666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31722795230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006348464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31723389798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005945689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31723888954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004991560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31724003301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001143468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31724003763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31724003972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31724003998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31724004024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2312.31724004003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000210</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">-2312.31724004</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.303398344455e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.253243195018e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.367016735445e+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=   402653184 MDV=   402363667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402363667 LenY=   402221850</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= 402652284 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= 570000000 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= 1.02D+03 1.36D+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= 1.60D+03 1.02D+01.</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= 3.24D+00 2.02D-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= 2.57D-03 4.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">130 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.21D-07 5.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.01D-11 4.59D-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= 8.69D-15 1.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 781 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 334.08 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">489.308 -0.020 289.402 -24.985 -0.015 223.542</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">786.235 -0.075 777.912 -61.947 -0.019 564.104</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">PT12017.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T09:28:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="126">-88.31208 -88.31208 -18.81766 -18.81765 -18.81644 -18.81643 -18.78739 -18.78739 -18.78615 -18.78615 -14.22967 -14.22967 -14.06408 -14.06408 -10.00395 -10.00395 -9.98896 -9.98896 -9.98203 -9.98202 -9.96958 -9.96957 -9.96692 -9.96692 -9.95849 -9.95849 -9.95808 -9.95801 -9.95396 -9.95389 -9.92190 -9.92188 -7.90357 -7.90356 -5.92358 -5.92357 -5.92171 -5.92171 -5.92048 -5.92048 -1.12814 -1.12814 -0.99061 -0.98936 -0.97199 -0.97199 -0.89884 -0.89875 -0.88946 -0.85018 -0.85002 -0.84248 -0.77403 -0.77341 -0.75614 -0.75579 -0.72985 -0.69681 -0.69192 -0.67744 -0.67218 -0.64504 -0.63482 -0.62171 -0.60827 -0.59394 -0.59168 -0.56601 -0.55515 -0.53934 -0.51570 -0.50391 -0.49267 -0.48797 -0.48665 -0.48305 -0.48129 -0.48112 -0.48064 -0.46233 -0.45542 -0.45360 -0.44952 -0.44941 -0.44423 -0.44067 -0.43558 -0.43066 -0.42536 -0.41423 -0.41164 -0.41129 -0.40578 -0.40280 -0.38461 -0.38459 -0.38079 -0.37522 -0.36849 -0.36833 -0.36522 -0.36265 -0.36263 -0.35822 -0.34654 -0.34640 -0.29368 -0.28853 -0.28763 -0.28336 -0.28301 -0.27984 -0.27967 -0.27809 -0.27527 -0.27347 -0.26883 -0.26431 -0.26222 -0.26059 -0.25851 -0.25838 -0.25347 -0.25266 -0.25264 -0.20836</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.15556 -0.15549 -0.12191 -0.11558 -0.10264 -0.10191 -0.07721 -0.07720 -0.04442 -0.04261 -0.03128 -0.03074 -0.01224 -0.00870 0.03862 0.04066 0.04680 0.05160 0.05271 0.07784 0.07800 0.08085 0.08651 0.08955 0.09152 0.09395 0.10521 0.11163 0.11272 0.11395 0.12194 0.12287 0.12346 0.12529 0.12917 0.13102 0.13871 0.14662 0.14697 0.15156 0.15309 0.15312 0.15493 0.17032 0.17392 0.17582 0.18474 0.18752 0.18893 0.19825 0.19875 0.20821 0.21555 0.21701 0.21762 0.21766 0.23797 0.23991 0.24129 0.24473 0.25645 0.26499 0.26503 0.26913 0.28141 0.28254 0.28638 0.28781 0.29278 0.29766 0.29787 0.30578 0.30626 0.30876 0.31213 0.32194 0.32595 0.32948 0.33047 0.33435 0.33793 0.34126 0.34349 0.34519 0.34758 0.35681 0.36101 0.36459 0.36807 0.37110 0.37775 0.37784 0.37897 0.38471 0.38992 0.39877 0.40765 0.43105 0.43822 0.45362 0.45742 0.46577 0.46919 0.47942 0.48488 0.48570 0.49380 0.50577 0.51310 0.51713 0.52729 0.52780 0.53810 0.54024 0.56100 0.57036 0.57094 0.57205 0.57625 0.57969 0.58701 0.58758 0.58997 0.60901 0.61495 0.61644 0.63056 0.65112 0.65462 0.66301 0.66695 0.67073 0.67338 0.67740 0.68816 0.68921 0.69466 0.72242 0.72687 0.73077 0.73582 0.74026 0.76027 0.76675 0.77116 0.78837 0.79062 0.80262 0.80854 0.81238 0.81617 0.83633 0.84340 0.85242 0.85712 0.85924 0.86780 0.88081 0.88536 0.89681 0.89917 0.90860 0.92534 0.92897 0.95424 0.95894 0.96148 0.96396 0.99160 0.99354 1.01302 1.01573 1.03421 1.03531 1.05146 1.05867 1.06434 1.06916 1.07108 1.07378 1.09347 1.10493 1.12768 1.13274 1.14874 1.15724 1.17622 1.18451 1.21602 1.22435 1.22973 1.29286 1.29312 1.30337 1.30782 1.31743 1.36520 1.36706 1.37928 1.39373 1.39644 1.42103 1.45688 1.47927 1.55376 1.55921 1.58020 1.61462 1.73479 1.73571 5.05768 5.06568 5.13092 5.15544 5.17816 5.17891 7.39811 7.40561 22.23490 22.23612 22.43172 22.49842 22.50015 22.52972 22.53542 22.54329 22.58880 22.59571 22.59680 22.62385 22.62877 22.64181 22.65530 22.65918 22.73456 22.73563 31.32425 31.32432 31.44135 31.45152 41.41436 41.41480 41.42979 41.43206 41.43878 41.43978 41.53958 41.53976 191.64299 191.65118</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">0.892476 0.892473 -0.515126 -0.532012 -0.515121 -0.532015 -0.191841 -0.191835 -0.191118 -0.191127 -0.234305 -0.234312 0.022498 0.022509 -0.438948 -0.425393 -0.438947 -0.425385 0.018013 0.018058 -0.358521 -0.358565 -0.277091 -0.277097 0.229589 0.229640 -0.357297 -0.357313 0.386736 0.386660 -0.762963 -0.762930 0.287683 0.282455 0.299673 0.246428 0.282456 0.287690 0.246423 0.299665 0.324218 0.324217 0.301740 0.301751 0.254813 0.254825 0.262969 0.257536 0.217790 0.217766 0.262936 0.257575</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">0.892476 0.892473 -0.515126 -0.532012 -0.515121 -0.532015 -0.191841 -0.191835 -0.191118 -0.191127 -0.234305 -0.234312 0.022498 0.022509 0.131190 0.120708 0.131199 0.120703 0.018013 0.018058 -0.034304 -0.034348 0.024649 0.024655 0.229589 0.229640 -0.102483 -0.102488 0.386736 0.386660 -0.024668 -0.024653</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">1.12322073e-04 3.76859565e+00 -1.50882726e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.89307628e+02 -2.02439215e-02 2.89402484e+02 -2.49849946e+01 -1.49861979e-02 2.23541994e+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">-10.2093 0.0016 0.0017 0.0023 3.6048 7.2182 7.9426 8.1985 9.4449</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">-5.8922 7.9409 9.3192 10.1099 16.0876 16.1943 25.9088 33.3161 76.8202 78.5972 93.6778 99.4495 100.6922 130.7438 133.8250 158.4278 163.3017 205.4260 214.2532 217.9177 218.8412 223.0092 223.8416 225.3951 236.1301 247.5701 254.4779 287.8361 294.5008 303.9986 304.6836 326.9520 350.6376 351.7197 373.1162 375.1680 388.0306 397.3662 397.8746 401.1412 422.4162 426.3432 428.9774 431.8040 456.2101 495.3262 520.3307 521.0896 529.7873 541.3831 549.9967 614.9491 621.1390 648.4782 664.5563 665.1396 674.9263 675.0207 724.9596 724.9630 756.0768 756.1528 769.4427 783.9404 785.1942 791.3356 816.0945 829.8233 830.1829 848.5352 848.6165 877.4422 921.8083 922.3626 931.5296 931.5811 980.0167 989.1721 989.3238 999.7844 1002.4218 1002.6262 1006.0717 1042.7018 1042.7162 1056.8270 1057.2755 1078.8870 1079.5368 1083.1344 1107.2278 1118.4156 1151.9525 1152.4277 1191.7177 1196.5249 1196.8397 1208.4034 1208.5139 1250.2015 1251.9299 1261.5736 1261.6184 1302.2689 1312.2588 1329.1063 1339.9372 1350.6975 1350.7822 1371.9690 1374.3227 1374.4147 1400.6654 1400.7155 1406.8503 1406.8602 1423.2974 1424.3475 1435.6285 1437.4346 1453.5125 1453.5260 1461.5142 1461.7192 1468.9617 1469.0270 1580.1650 1580.1967 1597.7313 1597.7537 2991.5451 2995.3724 2996.7639 2999.0819 2999.1201 3000.8079 3068.4787 3072.4591 3073.2010 3076.6402 3084.1912 3084.2778 3101.4615 3101.4734 3147.2789 3147.2910 3165.7845 3165.8026 3177.1136 3177.1806</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">5.2885 9.2123 11.0855 11.2284 6.7118 7.5157 5.1403 6.7038 5.0479 7.7211 5.3171 8.7522 8.6959 4.3799 4.9914 6.4255 6.0630 8.5243 7.9592 8.7721 4.9093 1.3453 1.2170 3.0252 5.3876 5.0514 6.7640 4.1986 5.4364 4.9234 3.4790 4.0579 3.6232 3.2118 4.7442 4.6868 5.5499 5.3312 6.5247 6.4076 2.8949 4.3619 3.3423 4.3182 7.2606 3.7433 4.5166 4.4945 5.2654 4.6816 6.3520 5.7705 7.3862 2.2623 8.0112 7.1372 4.7083 4.7132 4.8021 4.8041 6.7988 6.8455 5.4743 6.9880 13.4707 1.9025 3.6077 7.2872 7.3222 1.2757 1.2751 3.3409 16.5171 16.0645 1.4671 1.4683 1.9129 1.3449 1.3460 2.7193 1.4759 1.5195 2.3526 1.5811 1.5808 3.2141 3.2903 2.6624 2.9484 2.3744 3.6958 5.9906 1.2926 1.2933 1.2202 5.5700 6.0325 4.1018 4.1798 1.2229 1.1497 1.3600 1.3598 1.1042 1.2089 1.3307 1.2464 3.8004 3.7993 1.2681 4.9933 5.2320 5.0772 5.0643 1.3063 1.3066 1.0719 1.0763 1.0720 1.0804 1.0487 1.0487 2.5962 2.5925 1.1720 1.1709 8.4038 8.4037 6.8871 6.8859 1.0648 1.0658 1.0595 1.0366 1.0366 1.0612 1.0984 1.0968 1.1034 1.1023 1.0958 1.0958 1.1016 1.1016 1.0888 1.0888 1.0968 1.0968 1.0924 1.0924</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0001 0.0003 0.0006 0.0007 0.0010 0.0012 0.0020 0.0044 0.0176 0.0281 0.0275 0.0510 0.0519 0.0441 0.0527 0.0950 0.0953 0.2119 0.2153 0.2454 0.1385 0.0394 0.0359 0.0906 0.1770 0.1824 0.2581 0.2049 0.2778 0.2681 0.1903 0.2556 0.2625 0.2341 0.3891 0.3887 0.4923 0.4960 0.6086 0.6075 0.3043 0.4671 0.3624 0.4744 0.8903 0.5411 0.7205 0.7190 0.8707 0.8085 1.1321 1.2857 1.6790 0.5605 2.0846 1.8604 1.2637 1.2653 1.4870 1.4876 2.2899 2.3061 1.9095 2.5303 4.8932 0.7019 1.4157 2.9565 2.9733 0.5412 0.5410 1.5155 8.2692 8.0523 0.7501 0.7508 1.0824 0.7753 0.7762 1.6015 0.8738 0.9000 1.4030 1.0128 1.0127 2.1150 2.1670 1.8259 2.0245 1.6412 2.6695 4.4150 1.0106 1.0120 1.0210 4.6984 5.0912 3.5289 3.5967 1.1262 1.0617 1.2753 1.2752 1.1033 1.2265 1.3851 1.3184 4.0851 4.0844 1.4063 5.5567 5.8231 5.8687 5.8542 1.5234 1.5237 1.2794 1.2865 1.3018 1.3153 1.3054 1.3054 3.2674 3.2636 1.4901 1.4888 12.3633 12.3635 10.3584 10.3569 5.6144 5.6340 5.6062 5.4935 5.4936 5.6301 6.0932 6.1005 6.1400 6.1473 6.1412 6.1416 6.2432 6.2433 6.3543 6.3543 6.4765 6.4767 6.4968 6.4970</array>
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   </module>
</module>
