<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000196209</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.75703"
                        y3="-2.1105"
                        z3="-1.71073"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.85234"
                        y3="-0.84095"
                        z3="-1.68509"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.74448"
                        y3="-0.56857"
                        z3="-1.18163"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.52818"
                        y3="1.08283"
                        z3="-1.4418"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.67118"
                        y3="3.14697"
                        z3="0.36974"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.4462"
                        y3="-2.66609"
                        z3="1.12734"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.58303"
                        y3="2.06669"
                        z3="0.16759"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.77474"
                        y3="-1.85256"
                        z3="0.75098"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.14433"
                        y3="-0.53699"
                        z3="0.68584"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-6.02321"
                        y3="2.41699"
                        z3="-0.00267"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.61144"
                        y3="0.25059"
                        z3="-0.81378"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.76366"
                        y3="-1.15306"
                        z3="1.46374"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.3659"
                        y3="-0.38667"
                        z3="-0.75202"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.45963"
                        y3="-0.66926"
                        z3="0.26121"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.8579"
                        y3="1.04918"
                        z3="-0.84806"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.39188"
                        y3="-1.43746"
                        z3="-1.23758"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.98497"
                        y3="-1.16356"
                        z3="-0.7190"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.89099"
                        y3="1.7440"
                        z3="0.53586"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.9528"
                        y3="0.47082"
                        z3="1.07683"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.2430"
                        y3="1.59812"
                        z3="1.18648"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.76403"
                        y3="-1.75894"
                        z3="0.6954"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.15136"
                        y3="-0.1360"
                        z3="0.89705"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.70197"
                        y3="0.86626"
                        z3="0.08294"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.30274"
                        y3="-0.75296"
                        z3="0.08082"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.3762"
                        y3="-1.75031"
                        z3="2.76376"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.54782"
                        y3="0.06546"
                        z3="0.06736"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.77853"
                        y3="-0.53816"
                        z3="0.37986"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.56569"
                        y3="1.43577"
                        z3="-0.27426"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.0003"
                        y3="0.1763"
                        z3="0.33444"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.74141"
                        y3="2.16765"
                        z3="-0.28418"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.97734"
                        y3="1.54727"
                        z3="0.02865"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.78736"
                        y3="-1.17392"
                        z3="-0.45827"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.33103"
                        y3="1.95489"
                        z3="0.43187"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.60597"
                        y3="-1.67498"
                        z3="0.66635"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.41679"
                        y3="1.64524"
                        z3="-1.61503"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.72442"
                        y3="-2.45848"
                        z3="-0.93127"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.41137"
                        y3="-1.44019"
                        z3="-2.35501"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.0963"
                        y3="1.33627"
                        z3="1.20708"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.92462"
                        y3="0.33326"
                        z3="1.54972"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.57522"
                        y3="2.47475"
                        z3="1.74607"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.60089"
                        y3="0.44991"
                        z3="1.75538"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.52201"
                        y3="-1.78603"
                        z3="0.47166"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.74434"
                        y3="3.29451"
                        z3="0.03898"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.41823"
                        y3="-0.98621"
                        z3="3.55789"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.08519"
                        y3="-2.56104"
                        z3="3.03146"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.63678"
                        y3="-2.18418"
                        z3="2.72909"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.6237"
                        y3="1.94229"
                        z3="-0.52404"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.74068"
                        y3="3.23023"
                        z3="-0.52931"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.69893"
                        y3="-2.1350"
                        z3="1.04233"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.09203"
                        y3="-1.84994"
                        z3="-0.96267"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.15713"
                        y3="-0.41205"
                        z3="-1.15091"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.61147"
                        y3="-1.71926"
                        z3="0.01401"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.78629"
                        y3="1.37194"
                        z3="-0.37372"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.85969"
                        y3="2.90185"
                        z3="0.59613"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.25542"
                        y3="1.36571"
                        z3="1.3533"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 N 2 O 8 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.3632999999997</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/C21H22N2O8S2/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-33-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,32,28,20,30,19,16,26,18,31,14,22,27,29,24,15,23,21,13,17,12,11,5,8,7,6,10,9,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,14.3,15.3,18.3,19.3,26.1,27.1/rA:55SSOOOO1O1OOONNCCCCCCC3C3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s4;;s3;s3s13;s4s13;s13;s1s11s16;s5s15;s14;s18s19;s6s12s17;s12;s7s11s22;s2s22;s12;s24;s8s26;s26;s9s27;s28;s10s29s30;s9;s10;s14;s15;s16;s16;s18;s19;s20;s22;s24;s5;s25;s25;s25;s28;s30;s8;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2004.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=000196209.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">000196209</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">32 32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 22 22 22 24 24 25 25 25 26 26 27 28 28 29 30 30 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 17 24 13 14 11 15 18 43 21 23 27 49 29 32 31 33 17 23 21 22 25 14 15 16 19 34 18 35 17 36 37 21 20 38 20 39 40 23 24 41 26 42 44 45 46 27 28 29 30 47 31 31 48 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">2.05 1.8407 1.8246 1.4554 1.4741 1.3883 1.4566 1.4298 0.9951 1.2144 1.2093 1.3658 1.0093 1.3932 1.4588 1.3606 1.4535 1.4657 1.4179 1.3993 1.4808 1.4822 1.5175 1.5261 1.5128 1.486 1.0941 1.5489 1.1207 1.5243 1.1166 1.1176 1.5504 1.5075 1.1173 1.3367 1.0895 1.0918 1.5477 1.5403 1.1323 1.49 1.1261 1.1028 1.1098 1.1025 1.4059 1.4124 1.4161 1.3849 1.0983 1.4048 1.4178 1.0905 1.0931 1.094 1.0953 1.0937 1.0969 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">2 1 11 18 27 29 31 4 4 17 21 21 22 3 3 14 14 15 3 3 13 13 19 4 4 4 13 13 18 13 13 13 17 17 36 1 1 1 11 11 16 5 5 5 15 15 20 14 14 20 18 18 19 6 6 12 12 12 12 23 23 24 7 7 11 2 2 2 22 22 26 12 12 12 44 44 45 24 24 27 8 8 26 26 26 30 9 9 27 28 28 31 10 10 29 9 9 9 50 50 51 10 10 10 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 4 5 8 9 10 11 11 11 12 12 12 13 13 13 13 13 14 14 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">17 24 15 43 49 32 33 17 23 23 22 25 25 15 16 15 16 16 19 34 19 34 34 13 18 35 18 35 35 17 36 37 36 37 37 11 16 21 16 21 21 15 20 38 20 38 38 20 39 39 19 40 40 12 17 17 23 24 41 24 41 41 11 22 22 22 26 42 26 42 42 44 45 46 45 46 46 27 28 28 26 29 29 30 47 47 27 31 31 31 48 48 29 30 30 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">101.4427 103.6367 113.8629 109.1049 110.1932 112.8095 118.785 116.0621 116.702 122.7871 121.9374 119.6036 116.8002 114.4772 115.3599 117.2038 123.2989 114.7714 114.8778 113.5401 117.568 120.9872 117.2325 110.564 111.9211 99.4396 111.0219 112.1779 111.2382 111.1161 110.8134 108.1423 110.2342 110.8982 105.4767 106.948 109.877 101.4724 112.743 113.1525 111.8945 109.456 106.4383 108.5749 111.1843 110.9698 110.079 121.0536 115.9374 122.9943 121.4978 114.6086 123.8924 121.9848 122.091 115.8811 107.7809 112.9284 108.0967 113.127 106.4112 108.1919 122.5759 123.4895 113.8994 110.345 102.9451 109.8615 114.1671 109.2138 110.1395 110.0249 109.8124 111.7875 107.9454 109.2873 107.8826 119.5801 123.0694 117.3381 118.1086 119.7798 122.1077 121.6812 119.4464 118.8655 116.2361 124.6073 119.0291 120.4778 121.0628 118.4593 128.0428 112.6616 119.2932 110.5799 109.9658 102.1734 110.7032 111.6951 111.4333 108.8925 101.7683 111.1041 111.706 111.1831 111.7988</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="160">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="160">17 2 2 2 1 1 1 15 15 11 11 11 43 43 43 49 49 32 32 29 29 29 33 33 31 31 31 4 4 4 23 23 23 4 4 17 17 22 22 25 25 21 21 21 25 25 25 21 21 21 22 22 22 15 15 16 16 3 3 3 14 14 14 16 16 16 3 3 3 14 14 14 15 15 15 3 3 13 13 34 34 4 4 4 13 13 13 35 35 35 13 13 13 36 36 36 37 37 37 1 1 11 11 16 16 5 5 15 15 38 38 14 14 39 39 12 12 24 24 41 41 12 12 12 23 23 23 41 41 41 2 2 22 22 42 42 24 24 28 28 24 24 27 27 8 8 26 26 26 26 47 47 9 9 27 27 28 28 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="160">1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="160">2 17 17 17 24 24 24 11 11 15 15 15 18 18 18 27 27 29 29 32 32 32 31 31 33 33 33 17 17 17 17 17 17 23 23 23 23 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 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 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="160">24 11 16 21 22 26 42 17 23 13 18 35 15 20 38 26 29 27 31 50 51 52 29 30 53 54 55 1 16 21 1 16 21 7 22 7 22 6 17 6 17 23 24 41 23 24 41 44 45 46 44 45 46 19 34 19 34 4 18 35 4 18 35 4 18 35 17 36 37 17 36 37 17 36 37 20 39 20 39 20 39 5 20 38 5 20 38 5 20 38 1 11 21 1 11 21 1 11 21 6 12 6 12 6 12 19 40 19 40 19 40 18 40 18 40 7 11 7 11 7 11 2 26 42 2 26 42 2 26 42 27 28 27 28 27 28 8 29 8 29 30 47 30 47 9 31 9 31 31 48 31 48 10 30 10 30 10 29 10 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="160">-63.2732 -24.2849 -146.9637 94.4827 62.9683 -174.8059 -57.505 -56.0314 101.0083 53.0441 -71.2869 171.1487 66.2114 -173.5361 -55.0617 173.9157 -5.3841 -90.9562 93.2031 57.9175 -64.6425 176.9266 5.7446 -173.6823 -78.896 163.0312 43.8876 -116.0307 4.8431 133.0868 88.4591 -150.6671 -22.4233 10.4192 -171.6727 165.7843 -16.3076 -174.1466 8.1957 -9.298 173.0443 -45.726 79.972 -160.3678 149.0239 -85.2781 34.3822 127.647 8.9699 -110.7328 -66.7417 174.5812 54.8785 -0.1556 156.1478 -154.483 1.8204 134.9211 -100.235 24.9165 -158.3255 -33.4816 91.6698 -1.8283 123.0156 -111.833 179.3057 56.3876 -58.761 110.5571 -12.3611 -127.5097 -44.3332 -167.2514 77.6001 83.2236 -95.4225 17.6288 -161.0172 -139.573 41.7809 -67.5021 175.1896 52.3119 168.4228 51.1145 -71.7632 42.7452 -74.5631 162.5592 162.6346 43.4479 -85.4501 -74.1144 166.6989 37.8009 42.3196 -76.8671 154.2349 95.2802 -87.0648 -150.4969 27.158 -21.8147 155.8403 -156.8261 23.5484 -37.6961 142.6784 85.6925 -93.933 2.4505 -177.9597 -179.0012 0.5886 -133.5627 48.551 100.857 -77.0293 -17.8084 164.3053 -93.2716 151.3709 27.5893 29.4945 -85.863 150.3554 147.123 31.7655 -92.0161 110.7239 -67.9634 -129.6622 51.6505 -6.3801 174.9326 3.1462 -177.5712 -178.0921 1.1905 179.6502 -1.3184 0.9353 179.9667 0.1373 176.2224 -179.1336 -3.0485 -1.1655 178.7085 179.7976 -0.3283 -0.8992 178.4944 -176.6321 2.7615 178.7498 -0.7326 -1.1275 179.39</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="160">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31375 NPrTT= 158960 LenC2= 24505 LenP2D= 72943.</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= 390 RedAO= T EigKep= 2.62D-04 NBF= 390</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 24 out of a maximum of 330</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="327">4.27073 3.78641 3.65451 2.83661 2.93094 2.72848 2.84648 2.74871 1.88430 2.39094 2.39050 2.63903 1.88537 2.68750 2.81465 2.66538 2.80379 2.72464 2.61317 2.61364 2.80663 2.78594 2.83535 2.91056 2.89341 2.81801 2.07199 2.92116 2.08327 2.91744 2.08217 2.08526 2.92906 2.86558 2.10647 2.57207 2.07018 2.06998 2.92879 2.96007 2.08859 2.85221 2.08174 2.08900 2.08011 2.09011 2.68209 2.68692 2.67773 2.66383 2.06990 2.67729 2.67218 2.06639 2.08900 2.08493 2.07901 2.08801 2.07893 2.08988 1.72111 1.74514 1.85795 1.87423 1.87432 1.99207 2.00787 2.03239 2.05518 2.19500 2.13951 2.09483 2.04474 2.00282 1.99182 2.02695 2.16262 2.00037 2.01153 1.94987 2.06413 2.07295 2.07286 1.90455 1.92442 1.79727 1.95503 1.94890 1.92733 1.96316 1.93040 1.87812 1.88701 1.89822 1.90621 1.96755 1.86840 1.79674 1.92546 1.92634 1.97623 1.95063 1.91950 1.91738 1.90767 1.88369 1.88343 2.10020 2.06542 2.11743 2.11733 2.02584 2.13978 2.16522 2.11440 2.00352 1.92498 1.96068 1.86471 1.99038 1.83083 1.88268 2.16111 2.15226 1.96787 1.93408 1.83933 1.83107 2.01713 1.90930 1.92309 1.92993 1.88625 1.93122 1.90947 1.90183 1.90487 2.07244 2.15178 2.05836 2.09186 2.07799 2.11333 2.11596 2.08316 2.08390 2.01172 2.17423 2.09687 2.10059 2.11669 2.06589 2.12749 2.07450 2.08000 1.92143 1.92285 1.84044 1.91713 1.92760 1.93327 1.94143 1.83768 1.91715 1.93073 1.91662 1.91896 -1.04807 -0.40796 -2.52835 1.66757 1.08330 -3.00596 -0.97552 -1.23314 1.94416 0.98435 -1.16989 3.05677 1.21602 -2.94502 -0.87442 3.11756 -0.02650 -2.05466 1.11592 1.07522 -1.04175 -3.12859 1.09526 -2.09926 -0.99573 -3.08780 1.12998 -1.72361 0.36408 2.56119 1.37904 -2.81646 -0.61934 -0.14756 3.05916 3.03343 -0.04304 -3.11365 0.01787 -0.07216 3.05936 -0.68031 1.56118 -2.66081 2.55868 -1.48302 0.57818 2.11325 0.02367 -2.06105 -1.12312 3.07049 0.98577 -0.02829 2.70696 -2.69384 0.04141 2.32272 -1.82452 0.34755 -2.74223 -0.60629 1.56579 -0.03224 2.10370 -2.00741 3.12852 1.01658 -1.06431 1.87729 -0.23466 -2.31554 -0.79472 -2.90666 1.29564 1.50114 -1.62353 0.33607 -2.78860 -2.39920 0.75931 -1.09621 3.05801 1.01393 3.06239 0.93343 -1.11066 0.87837 -1.25059 2.98851 2.77881 0.63210 -1.53659 -1.36776 2.76872 0.60003 0.70015 -1.44656 2.66794 1.64471 -1.48713 -2.53445 0.61690 -0.36625 2.78510 -2.83159 0.33237 -0.68402 2.47994 1.36023 -1.75899 0.04704 -3.11840 -3.11198 0.00576 -2.39734 0.67951 1.66067 -1.54566 -0.39530 2.68155 -1.69038 2.50235 0.32016 0.51629 -1.57417 2.52683 2.54226 0.45180 -1.73039 1.69354 -1.41001 -2.44809 0.73154 -0.27304 2.90659 0.03125 -3.10782 3.13685 -0.00222 3.13246 -0.02863 0.02862 -3.13247 -0.00869 3.10530 3.13040 -0.03880 -0.01403 3.12157 -3.13612 -0.00051 -0.03017 -3.11868 -3.14145 0.05323 -3.11739 -0.02725 0.03002 3.12015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000126 0.000021 0.007231 0.001355</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">-4.718504e-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="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 22 22 22 24 24 25 25 25 26 26 27 28 28 29 30 30 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 17 24 13 14 11 15 18 43 21 23 27 49 29 32 31 33 17 23 21 22 25 14 15 16 19 34 18 35 17 36 37 21 20 38 20 39 40 23 24 41 26 42 44 45 46 27 28 29 30 47 31 31 48 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">2.2601 2.0037 1.9335 1.501 1.5509 1.4438 1.5064 1.4545 0.9972 1.2652 1.265 1.3966 0.9978 1.422 1.4893 1.4106 1.4836 1.4418 1.3828 1.3831 1.4852 1.4743 1.5004 1.5402 1.5311 1.4912 1.0964 1.5458 1.1024 1.5438 1.1018 1.1035 1.5499 1.5164 1.1147 1.3611 1.0955 1.0954 1.5498 1.5664 1.1053 1.5093 1.1016 1.1055 1.1008 1.106 1.4192 1.4219 1.417 1.4096 1.0953 1.4167 1.4141 1.0935 1.1055 1.1033 1.1002 1.1049 1.1001 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">2 1 11 18 27 29 31 4 4 17 21 21 22 3 3 14 14 15 3 3 13 13 19 4 4 4 13 13 18 13 13 13 17 17 36 1 1 1 11 11 16 5 5 5 15 15 20 14 14 20 18 18 19 6 6 12 12 12 12 23 23 24 7 7 11 2 2 2 22 22 26 12 12 12 44 44 45 24 24 27 8 8 26 26 26 30 9 9 27 28 28 31 10 10 29 9 9 9 50 50 51 10 10 10 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 4 5 8 9 10 11 11 11 12 12 12 13 13 13 13 13 14 14 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">17 24 15 43 49 32 33 17 23 23 22 25 25 15 16 15 16 16 19 34 19 34 34 13 18 35 18 35 35 17 36 37 36 37 37 11 16 21 16 21 21 15 20 38 20 38 38 20 39 39 19 40 40 12 17 17 23 24 41 24 41 41 11 22 22 22 26 42 26 42 42 44 45 46 45 46 46 27 28 28 26 29 29 30 47 47 27 31 31 31 48 48 29 30 30 50 51 52 51 52 52 53 54 55 54 55 55</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="159">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">17 2 2 2 1 1 1 15 15 11 11 11 43 43 43 49 49 32 32 29 29 29 33 33 31 31 31 4 4 4 23 23 23 4 4 17 17 22 22 25 25 21 21 21 25 25 25 21 21 21 22 22 22 15 15 16 16 3 3 3 14 14 14 16 16 16 3 3 3 14 14 14 15 15 15 3 3 13 13 34 34 4 4 4 13 13 13 35 35 35 13 13 13 36 36 36 37 37 37 1 1 11 11 16 16 5 5 15 15 38 38 14 14 39 39 12 12 24 24 41 41 12 12 12 23 23 23 41 41 41 2 2 22 22 42 42 24 24 28 28 24 24 27 27 8 8 26 26 26 26 47 47 9 9 27 27 28 28 48</array>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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>
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                                 y3="-2.110497"
                                 z3="-1.710726">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
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                                 x3="-0.852336"
                                 y3="-0.840949"
                                 z3="-1.685088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="O"
                                 id="a3"
                                 x3="5.744475"
                                 y3="-0.568571"
                                 z3="-1.181632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.52818"
                                 y3="1.08283"
                                 z3="-1.4418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="3.671183"
                                 y3="3.146967"
                                 z3="0.369737">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="-2.66609"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.583025"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="-3.774742"
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                                 z3="0.750977">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
                                 id="a9"
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                                 z3="0.685841">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a10"
                                 x3="-6.023209"
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                                 z3="-0.00267">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.611444"
                                 y3="0.250587"
                                 z3="-0.813782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.763662"
                                 y3="-1.153058"
                                 z3="1.46374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.365902"
                                 y3="-0.386665"
                                 z3="-0.752019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.459633"
                                 y3="-0.669262"
                                 z3="0.261205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.857903"
                                 y3="1.049184"
                                 z3="-0.848055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.391877"
                                 y3="-1.437464"
                                 z3="-1.237581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.984969"
                                 y3="-1.163557"
                                 z3="-0.718996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.890987"
                                 y3="1.743999"
                                 z3="0.53586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.952797"
                                 y3="0.47082"
                                 z3="1.076826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.242998"
                                 y3="1.598117"
                                 z3="1.186484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.76403"
                                 y3="-1.758936"
                                 z3="0.6954">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.151359"
                                 y3="-0.135998"
                                 z3="0.897051">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.701965"
                                 y3="0.866262"
                                 z3="0.082943">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.302735"
                                 y3="-0.752959"
                                 z3="0.080822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.376204"
                                 y3="-1.75031"
                                 z3="2.763764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.547821"
                                 y3="0.065455"
                                 z3="0.067364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.778533"
                                 y3="-0.538162"
                                 z3="0.379863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.565685"
                                 y3="1.435766"
                                 z3="-0.274259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.000303"
                                 y3="0.176303"
                                 z3="0.334443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.741405"
                                 y3="2.167649"
                                 z3="-0.284181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.97734"
                                 y3="1.547266"
                                 z3="0.028648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.787361"
                                 y3="-1.173919"
                                 z3="-0.458274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.331031"
                                 y3="1.954892"
                                 z3="0.431871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.605972"
                                 y3="-1.674975"
                                 z3="0.666352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.416793"
                                 y3="1.645238"
                                 z3="-1.615025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.724416"
                                 y3="-2.458482"
                                 z3="-0.931268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.411371"
                                 y3="-1.440194"
                                 z3="-2.355008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.0963"
                                 y3="1.336273"
                                 z3="1.207075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.924623"
                                 y3="0.333256"
                                 z3="1.549715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.575219"
                                 y3="2.474749"
                                 z3="1.746073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.600885"
                                 y3="0.449913"
                                 z3="1.75538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.522013"
                                 y3="-1.786029"
                                 z3="0.471663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.744338"
                                 y3="3.294506"
                                 z3="0.038984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.418226"
                                 y3="-0.986214"
                                 z3="3.557885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.085187"
                                 y3="-2.561039"
                                 z3="3.031464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.636781"
                                 y3="-2.184183"
                                 z3="2.729093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.623701"
                                 y3="1.942286"
                                 z3="-0.524041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.740679"
                                 y3="3.230226"
                                 z3="-0.529312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.69893"
                                 y3="-2.135002"
                                 z3="1.042333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.092029"
                                 y3="-1.84994"
                                 z3="-0.96267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.157131"
                                 y3="-0.412054"
                                 z3="-1.150911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.611473"
                                 y3="-1.719261"
                                 z3="0.014009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.786295"
                                 y3="1.371939"
                                 z3="-0.373722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.859691"
                                 y3="2.90185"
                                 z3="0.596128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.255415"
                                 y3="1.365705"
                                 z3="1.353296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.3632999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O8S2/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-33-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,32,28,20,30,19,16,26,18,31,14,22,27,29,24,15,23,21,13,17,12,11,5,8,7,6,10,9,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,14.3,15.3,18.3,19.3,26.1,27.1/rA:55SSOOOO1O1OOONNCCCCCCC3C3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s4;;s3;s3s13;s4s13;s13;s1s11s16;s5s15;s14;s18s19;s6s12s17;s12;s7s11s22;s2s22;s12;s24;s8s26;s26;s9s27;s28;s10s29s30;s9;s10;s14;s15;s16;s16;s18;s19;s20;s22;s24;s5;s25;s25;s25;s28;s30;s8;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2908753 0.0647944 0.0600157</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="124">-18.80649 -18.78041 -18.77244 -18.75886 -18.75617 -14.10063 -14.05438 -10.03259 -10.02370 -10.00616 -9.98292 -9.98163 -9.98028 -9.97807 -9.97333 -9.97080 -9.96842 -9.96701 -9.96405 -9.95550 -9.95384 -9.94129 -9.93072 -9.92403 -9.91671 -9.91348 -9.91183 -9.90409 -7.71454 -7.71233 -5.73921 -5.73632 -5.73214 -5.73029 -5.72191 -5.71999 -1.06064 -1.01821 -1.00496 -1.00082 -1.00021 -0.99941 -0.98525 -0.94098 -0.89512 -0.84952 -0.80822 -0.78262 -0.77133 -0.75161 -0.73023 -0.70777 -0.70269 -0.68215 -0.67648 -0.66114 -0.65010 -0.64111 -0.63002 -0.61570 -0.58951 -0.58119 -0.57852 -0.56960 -0.54640 -0.53731 -0.52545 -0.52082 -0.51155 -0.49459 -0.49239 -0.47870 -0.47555 -0.46258 -0.45864 -0.45074 -0.44694 -0.44286 -0.44148 -0.43623 -0.43302 -0.42892 -0.41739 -0.41323 -0.41287 -0.41200 -0.40399 -0.39709 -0.39323 -0.38788 -0.38748 -0.37848 -0.37759 -0.36659 -0.36491 -0.36175 -0.35501 -0.35423 -0.35234 -0.34870 -0.34329 -0.33851 -0.33519 -0.33490 -0.32228 -0.31454 -0.30796 -0.30476 -0.29351 -0.28010 -0.27687 -0.26833 -0.25855 -0.25461 -0.25287 -0.24387 -0.23705 -0.23282 -0.22333 -0.22210 -0.21607 -0.20635 -0.20375 -0.19338</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.07041 -0.06103 -0.05082 -0.04810 -0.04301 -0.02817 -0.01034 -0.00321 0.01909 0.02814 0.03795 0.04798 0.04899 0.05640 0.05907 0.06908 0.07203 0.07504 0.07865 0.08745 0.09029 0.09707 0.10304 0.11258 0.11312 0.11595 0.11895 0.12088 0.12942 0.13155 0.13466 0.14343 0.14875 0.15061 0.15306 0.15391 0.15537 0.15899 0.16431 0.16663 0.16930 0.17853 0.17909 0.18427 0.18597 0.18871 0.19107 0.19400 0.19999 0.20123 0.20637 0.21930 0.22444 0.22515 0.22865 0.23527 0.23845 0.25136 0.25319 0.26160 0.26280 0.27145 0.27482 0.28007 0.28560 0.29020 0.29468 0.30088 0.30403 0.30529 0.30891 0.31354 0.32004 0.32339 0.32631 0.33518 0.33642 0.33687 0.34152 0.34413 0.35571 0.35719 0.36196 0.36553 0.37094 0.37621 0.37775 0.38091 0.38532 0.39210 0.40308 0.40453 0.40857 0.41000 0.41594 0.42091 0.42282 0.42789 0.43600 0.43784 0.44301 0.44853 0.45884 0.46012 0.46295 0.47377 0.48011 0.48140 0.48620 0.49015 0.49846 0.50515 0.50941 0.51278 0.51601 0.52738 0.52794 0.54065 0.55270 0.56376 0.56596 0.57613 0.58231 0.58918 0.59083 0.60100 0.60932 0.62407 0.63433 0.64214 0.65661 0.66329 0.66949 0.67237 0.67913 0.68614 0.69983 0.70965 0.71458 0.72465 0.72960 0.74687 0.75677 0.76650 0.77525 0.78220 0.79756 0.80604 0.81935 0.82206 0.82579 0.83258 0.84036 0.84532 0.85447 0.85840 0.87217 0.87739 0.88582 0.89448 0.89662 0.90773 0.91597 0.92302 0.93626 0.93915 0.95381 0.96367 0.96784 0.97255 0.98354 0.99103 1.00060 1.01022 1.02032 1.02964 1.03926 1.04507 1.05519 1.06130 1.06788 1.06902 1.08194 1.09277 1.09643 1.10095 1.10578 1.11629 1.12163 1.12435 1.13758 1.14539 1.15477 1.16696 1.16977 1.19113 1.20004 1.20508 1.23090 1.23807 1.25666 1.27683 1.28850 1.34240 1.36149 1.37968 1.40913 1.44602 1.46214 1.49983 1.52532 1.56044 1.69093 1.71509 1.71623 1.72156 1.75014 1.76265 1.79404 1.81378 5.01640 5.12542 5.15197 5.18959 5.20116 5.40014 7.46671 7.49984 22.29893 22.34378 22.41879 22.49416 22.49672 22.50344 22.52844 22.54252 22.56143 22.56569 22.57716 22.57975 22.61124 22.63162 22.64146 22.66855 22.68107 22.68993 22.71993 22.73265 22.80555 31.48662 31.52962 41.49114 41.50725 41.52897 41.54135 41.55168 41.56267 41.56569 41.57466 191.72009 191.75290</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="390">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.4643 -2.3702 3.3506</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5182</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-165.9969 -220.8159 -205.8693</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2171 8.1596 -1.7271</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">31.5638 -23.2552 -8.3086 5.2171 8.1596 -1.7271</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-404.7688 14.6983 54.7168 -50.4606 -47.8937 59.1518 10.3122 4.0333 4.9710 0.3777</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15431.6430 -3249.9295 -1614.2214 377.5251 735.5118 295.0931 -100.3103 122.3219 -98.2585 -3547.2972 -3370.3914 -784.5489 44.3846 -30.4482 138.5335</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.901308"
                                 y3="-2.438424"
                                 z3="-1.683686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.843715"
                                 y3="-1.014159"
                                 z3="-1.869234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.941721"
                                 y3="-0.704747"
                                 z3="-1.038232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.64786"
                                 y3="0.867539"
                                 z3="-1.585755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.530168"
                                 y3="3.200041"
                                 z3="0.043441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.516759"
                                 y3="-2.675849"
                                 z3="1.426384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.619226"
                                 y3="2.033672"
                                 z3="-0.095637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.815109"
                                 y3="-2.106263"
                                 z3="0.266141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.211718"
                                 y3="-0.857097"
                                 z3="0.208769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-6.301808"
                                 y3="2.100622"
                                 z3="-0.037265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.810077"
                                 y3="0.111616"
                                 z3="-0.685052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.716619"
                                 y3="-1.182454"
                                 z3="1.481161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.518403"
                                 y3="-0.455909"
                                 z3="-0.631586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.546529"
                                 y3="-0.569199"
                                 z3="0.45534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.000945"
                                 y3="0.963631"
                                 z3="-0.930761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.552445"
                                 y3="-1.580453"
                                 z3="-1.014583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.104494"
                                 y3="-1.294429"
                                 z3="-0.56192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.917298"
                                 y3="1.831053"
                                 z3="0.346041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.007677"
                                 y3="0.681184"
                                 z3="1.124368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.259786"
                                 y3="1.8160"
                                 z3="1.051075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.805875"
                                 y3="-1.784493"
                                 z3="0.877848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.116015"
                                 y3="-0.162625"
                                 z3="0.79371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.777684"
                                 y3="0.779377"
                                 z3="-0.05238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.303365"
                                 y3="-0.802021"
                                 z3="-0.003139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.265966"
                                 y3="-1.634594"
                                 z3="2.810037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.59139"
                                 y3="-0.015225"
                                 z3="0.004823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.819253"
                                 y3="-0.717073"
                                 z3="0.122999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.643499"
                                 y3="1.397706"
                                 z3="-0.145845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.059309"
                                 y3="-0.031877"
                                 z3="0.09496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.872362"
                                 y3="2.088238"
                                 z3="-0.142975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.089073"
                                 y3="1.380909"
                                 z3="-0.005724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.11065"
                                 y3="-0.814142"
                                 z3="-0.977905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.136769"
                                 y3="1.978377"
                                 z3="1.182936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.646912"
                                 y3="-1.521346"
                                 z3="0.989691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.612312"
                                 y3="1.466456"
                                 z3="-1.698046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.870147"
                                 y3="-2.53468"
                                 z3="-0.56455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.568388"
                                 y3="-1.674114"
                                 z3="-2.11397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.167115"
                                 y3="1.367088"
                                 z3="1.027628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.964744"
                                 y3="0.66333"
                                 z3="1.657085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.573223"
                                 y3="2.760016"
                                 z3="1.509813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.544965"
                                 y3="0.483967"
                                 z3="1.580806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.480843"
                                 y3="-1.825566"
                                 z3="0.363523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.575759"
                                 y3="3.183131"
                                 z3="-0.24506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.295275"
                                 y3="-0.80046"
                                 z3="3.53487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.942769"
                                 y3="-2.43501"
                                 z3="3.146103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.765725"
                                 y3="-2.029871"
                                 z3="2.758378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.710041"
                                 y3="1.961679"
                                 z3="-0.247718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.912328"
                                 y3="3.176663"
                                 z3="-0.240107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.764563"
                                 y3="-2.399927"
                                 z3="0.354596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.574758"
                                 y3="-1.178078"
                                 z3="-1.873678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.467325"
                                 y3="0.216012"
                                 z3="-1.147875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.949998"
                                 y3="-1.482361"
                                 z3="-0.734339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.377912"
                                 y3="0.922032"
                                 z3="1.399038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.052353"
                                 y3="2.548467"
                                 z3="0.966119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.608938"
                                 y3="2.42604"
                                 z3="2.045537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.3632999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O8S2/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-33-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,32,28,20,30,19,16,26,18,31,14,22,27,29,24,15,23,21,13,17,12,11,5,8,7,6,10,9,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,14.3,15.3,18.3,19.3,26.1,27.1/rA:55SSOOOO1O1OOONNCCCCCCC3C3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s4;;s3;s3s13;s4s13;s13;s1s11s16;s5s15;s14;s18s19;s6s12s17;s12;s7s11s22;s2s22;s12;s24;s8s26;s26;s9s27;s28;s10s29s30;s9;s10;s14;s15;s16;s16;s18;s19;s20;s22;s24;s5;s25;s25;s25;s28;s30;s8;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2771931 0.0624649 0.0577265</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= 358 358 358 359 359 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31375 NPrTT= 158960 LenC2= 24262 LenP2D= 71979.</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= 390 RedAO= T EigKep= 2.76D-04 NBF= 390</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390</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= 361 361 361 361 361 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.06854162365</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.99697405008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.071567573565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.95833778164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.961363731562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.53748854071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.579150759067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.58797845133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050489910624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.61674293564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028764484304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.61916189917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002418963535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.61976848482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000606585648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62005199331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000283508493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62009967867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047685353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62011302685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013348183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62003629133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076735522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62004924550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012954176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62004702692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002218587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62004967049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002643575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62004974651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62004975076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62004975126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62004975134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.62004975141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-2318.62004975</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.311562058533e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.367766860452e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.934974452230e+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=      479640 IEndB=      479640 NGot=   402653184 MDV=   402342675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402342675 LenY=   402190134</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.93667739e+00 -9.32512610e-01 1.31821846e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">16 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022346376 -0.071899571 -0.031176879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049287144 0.027491771 -0.037517577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026332008 -0.003653158 -0.035123031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005017894 0.022420889 -0.034646925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008271464 0.024075484 -0.002065860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041520147 -0.055689954 0.019605168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004311120 0.075751448 0.007204326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013802388 -0.031127171 0.010143429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005846794 -0.007427707 0.012973770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009594153 0.009909893 -0.001465904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001656026 -0.011865654 0.044507914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004120736 -0.005442931 0.000588456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004038817 -0.004430507 0.011380549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011045286 0.002605727 0.016494343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016593653 0.002650523 0.007006618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008787292 -0.010345128 -0.012636406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000342018 0.014047326 0.013447167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001486561 -0.000335355 -0.003554062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012941401 -0.018012640 0.001402488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009635534 0.011354146 0.002759866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030867510 0.056450766 -0.002731654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006705545 0.006989528 0.014919662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009161670 -0.065288332 -0.010728141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009517337 -0.014819844 0.024276332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007924206 -0.002276452 0.000775543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009543786 0.002557481 0.004595423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002706016 0.016451968 -0.004483615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015747400 0.003442553 -0.003350760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017662690 0.006731334 0.000886595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003187025 0.001941150 -0.000737997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019436690 0.005690371 -0.004558399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009335313 -0.005011253 0.006489559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003955284 0.012382996 0.004476086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003613640 -0.002643431 -0.000052879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001207707 -0.005231416 0.012496774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005175641 0.008404520 0.002124698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003926767 0.003378282 0.006799705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002472841 -0.005971024 -0.002559155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004122280 0.002645735 0.003216072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001695923 0.001176079 0.001528381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008630881 -0.007475683 -0.012261393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003024591 0.012705289 -0.005833014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000618957 -0.000590781 0.000736218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001263362 0.001811822 0.000507293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001768457 0.004617679 -0.004702052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003055876 0.000484525 -0.001563734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003315013 -0.001196789 0.001104223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001622635 0.001399986 0.000018963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010842770 0.005630497 -0.001966842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003146076 -0.005547109 -0.006454188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003250134 0.001342888 -0.006908968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005770107 -0.005005226 -0.006417468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008400650 -0.002727199 -0.002040403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008293088 -0.001980483 0.000868267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003305651 -0.000547861 0.002203415</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075751448</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016723668</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68383762186</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68383004704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007574825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68388905622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059009184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68388569032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003365906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68389465219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008961872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390062747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005975283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390180283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001175354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390182741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390182794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390182823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390182827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-2318.68390183</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.309562281316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.351686201923e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.855775656915e+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=      479640 IEndB=      479640 NGot=   402653184 MDV=   402342675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402342675 LenY=   402190134</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="390">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390</array>
                     <array dataType="xsd:string" dictRef="x:label" size="390">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="390">-88.118486 -88.114214 -18.840913 -18.816401 -18.809871 -18.799370 -18.781563 -18.775732 -18.762344 -18.758839 -14.114228 -14.066403 -10.042702 -10.030504 -10.018497 -9.991789 -9.989302 -9.983268 -9.982210 -9.978931 -9.977237 -9.972209 -9.968042 -9.967780 -9.963802 -9.956153 -9.947088 -9.939534 -9.931630 -9.925761 -9.922276 -9.922234 -9.917712 -7.717181 -7.712823 -5.741997 -5.737183 -5.736278 -5.732473 -5.725205 -5.720925 -1.042061 -1.002742 -0.979228 -0.979019 -0.975028 -0.969195 -0.964796 -0.933129 -0.898896 -0.853091 -0.803119 -0.767264 -0.763423 -0.752096 -0.709453 -0.704765 -0.698669 -0.683604 -0.679759 -0.657455 -0.644633 -0.643465 -0.626946 -0.618782 -0.590569 -0.582702 -0.578180 -0.571585 -0.544016 -0.540745 -0.525614 -0.514648 -0.511243 -0.492676 -0.487917 -0.473840 -0.469574 -0.465610 -0.454168 -0.446521 -0.442264 -0.440554 -0.436032 -0.431945 -0.429590 -0.421865 -0.416731 -0.414674 -0.410799 -0.402027 -0.399256 -0.396239 -0.393975 -0.389065 -0.384038 -0.380312 -0.376125 -0.368800 -0.367005 -0.359305 -0.358630 -0.352686 -0.348602 -0.345647 -0.341975 -0.338208 -0.334206 -0.324004 -0.323231 -0.318118 -0.304727 -0.296805 -0.295535 -0.281006 -0.278192 -0.273616 -0.252983 -0.251346 -0.246830 -0.245787 -0.243027 -0.233098 -0.229353 -0.226548 -0.218879 -0.214731 -0.210724 -0.203733 -0.110403 -0.088927 -0.067402 -0.063197 -0.056137 -0.044411 -0.031792 -0.012973 -0.000727 0.003729 0.025203 0.033443 0.044523 0.051731 0.055394 0.056822 0.058202 0.071949 0.075408 0.086213 0.089677 0.092697 0.098183 0.106072 0.110483 0.116143 0.117390 0.120507 0.121270 0.127040 0.133442 0.134487 0.140768 0.142444 0.146219 0.147139 0.148941 0.150769 0.152752 0.156688 0.157700 0.165452 0.171059 0.172207 0.178295 0.181572 0.183719 0.186814 0.194608 0.196790 0.201958 0.213078 0.215713 0.217274 0.225238 0.231112 0.233174 0.236258 0.244865 0.253449 0.255613 0.259097 0.264979 0.274050 0.276491 0.280450 0.283660 0.290577 0.293131 0.295892 0.301179 0.305821 0.307957 0.314262 0.320870 0.325509 0.330600 0.332721 0.335204 0.338168 0.340840 0.347374 0.349596 0.357839 0.363026 0.369124 0.370543 0.374066 0.380534 0.387290 0.391845 0.394307 0.398344 0.404877 0.406465 0.416909 0.422320 0.426709 0.430058 0.433420 0.433921 0.438454 0.444282 0.451054 0.455862 0.459744 0.461208 0.473792 0.477897 0.483606 0.485691 0.490442 0.497573 0.500514 0.506848 0.510833 0.515098 0.530092 0.534181 0.546000 0.559353 0.570056 0.573687 0.580957 0.588497 0.598273 0.604337 0.608148 0.621527 0.637054 0.645950 0.652072 0.658261 0.666043 0.678088 0.687529 0.691765 0.699465 0.709021 0.712692 0.716332 0.743980 0.749756 0.758050 0.777953 0.784863 0.792004 0.801610 0.805545 0.813352 0.820524 0.824750 0.830730 0.836267 0.848370 0.850026 0.854813 0.861842 0.876822 0.885704 0.896837 0.899263 0.904887 0.908169 0.927437 0.935233 0.946489 0.949112 0.953170 0.956811 0.966602 0.971180 0.982715 0.991322 1.000229 1.013507 1.032287 1.041075 1.045822 1.053327 1.058902 1.084284 1.086309 1.089622 1.095233 1.103421 1.106286 1.108992 1.123116 1.125467 1.133082 1.145724 1.146220 1.160508 1.165150 1.170943 1.180048 1.192510 1.204675 1.215288 1.225999 1.245779 1.280294 1.313109 1.339277 1.358174 1.392803 1.418082 1.429670 1.459243 1.495968 1.531637 1.688413 1.692064 1.698702 1.706616 1.726212 1.748415 1.763278 1.790999 5.101819 5.126059 5.151773 5.166576 5.186713 5.253735 7.407387 7.426654 22.284401 22.335687 22.394753 22.468999 22.489883 22.493750 22.519399 22.534555 22.552924 22.559537 22.568162 22.571742 22.600837 22.616465 22.634846 22.646826 22.667774 22.671056 22.700579 22.703379 22.782474 31.462299 31.511903 41.478620 41.505686 41.519838 41.532464 41.542837 41.546661 41.552546 41.563024 191.641119 191.652788</array>
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         <module dictRef="cc:finalization" id="finalization">
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                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.3632999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H22N2O8S2/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-33-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,32,28,20,30,19,16,26,18,31,14,22,27,29,24,15,23,21,13,17,12,11,5,8,7,6,10,9,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,14.3,15.3,18.3,19.3,26.1,27.1/rA:55SSOOOO1O1OOONNCCCCCCC3C3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s4;;s3;s3s13;s4s13;s13;s1s11s16;s5s15;s14;s18s19;s6s12s17;s12;s7s11s22;s2s22;s12;s24;s8s26;s26;s9s27;s28;s10s29s30;s9;s10;s14;s15;s16;s16;s18;s19;s20;s22;s24;s5;s25;s25;s25;s28;s30;s8;s32;s32;s32;s33;s33;s33;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000196209</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H22N2O8S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.90131"
                        y3="-2.43842"
                        z3="-1.68369"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.84372"
                        y3="-1.01416"
                        z3="-1.86923"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.94172"
                        y3="-0.70475"
                        z3="-1.03823"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.64786"
                        y3="0.86754"
                        z3="-1.58576"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.53017"
                        y3="3.20004"
                        z3="0.04344"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.51676"
                        y3="-2.67585"
                        z3="1.42638"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.61923"
                        y3="2.03367"
                        z3="-0.09564"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.81511"
                        y3="-2.10626"
                        z3="0.26614"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-6.21172"
                        y3="-0.8571"
                        z3="0.20877"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-6.30181"
                        y3="2.10062"
                        z3="-0.03727"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.81008"
                        y3="0.11162"
                        z3="-0.68505"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.71662"
                        y3="-1.18245"
                        z3="1.48116"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.5184"
                        y3="-0.45591"
                        z3="-0.63159"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.54653"
                        y3="-0.5692"
                        z3="0.45534"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.00094"
                        y3="0.96363"
                        z3="-0.93076"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.55245"
                        y3="-1.58045"
                        z3="-1.01458"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.10449"
                        y3="-1.29443"
                        z3="-0.56192"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.9173"
                        y3="1.83105"
                        z3="0.34604"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.00768"
                        y3="0.68118"
                        z3="1.12437"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.25979"
                        y3="1.8160"
                        z3="1.05107"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.80588"
                        y3="-1.78449"
                        z3="0.87785"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.11602"
                        y3="-0.16263"
                        z3="0.79371"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.77768"
                        y3="0.77938"
                        z3="-0.05238"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.30337"
                        y3="-0.80202"
                        z3="-0.00314"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.26597"
                        y3="-1.63459"
                        z3="2.81004"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.59139"
                        y3="-0.01523"
                        z3="0.00482"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.81925"
                        y3="-0.71707"
                        z3="0.1230"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.6435"
                        y3="1.39771"
                        z3="-0.14585"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.05931"
                        y3="-0.03188"
                        z3="0.09496"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.87236"
                        y3="2.08824"
                        z3="-0.14298"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.08907"
                        y3="1.38091"
                        z3="-0.00572"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.11065"
                        y3="-0.81414"
                        z3="-0.97791"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.13677"
                        y3="1.97838"
                        z3="1.18294"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.64691"
                        y3="-1.52135"
                        z3="0.98969"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.61231"
                        y3="1.46646"
                        z3="-1.69805"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.87015"
                        y3="-2.53468"
                        z3="-0.56455"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.56839"
                        y3="-1.67411"
                        z3="-2.11397"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.16711"
                        y3="1.36709"
                        z3="1.02763"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.96474"
                        y3="0.66333"
                        z3="1.65709"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.57322"
                        y3="2.76002"
                        z3="1.50981"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.54497"
                        y3="0.48397"
                        z3="1.58081"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.48084"
                        y3="-1.82557"
                        z3="0.36352"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.57576"
                        y3="3.18313"
                        z3="-0.24506"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.29528"
                        y3="-0.80046"
                        z3="3.53487"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.94277"
                        y3="-2.43501"
                        z3="3.1461"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.76573"
                        y3="-2.02987"
                        z3="2.75838"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.71004"
                        y3="1.96168"
                        z3="-0.24772"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.91233"
                        y3="3.17666"
                        z3="-0.24011"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.76456"
                        y3="-2.39993"
                        z3="0.3546"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.57476"
                        y3="-1.17808"
                        z3="-1.87368"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.46732"
                        y3="0.21601"
                        z3="-1.14787"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.9500"
                        y3="-1.48236"
                        z3="-0.73434"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.37791"
                        y3="0.92203"
                        z3="1.39904"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.05235"
                        y3="2.54847"
                        z3="0.96612"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.60894"
                        y3="2.42604"
                        z3="2.04554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 N 2 O 8 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.3632999999997</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/C21H22N2O8S2/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-33-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,32,28,20,30,19,16,26,18,31,14,22,27,29,24,15,23,21,13,17,12,11,5,8,7,6,10,9,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,14.3,15.3,18.3,19.3,26.1,27.1/rA:55SSOOOO1O1OOONNCCCCCCC3C3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s4;;s3;s3s13;s4s13;s13;s1s11s16;s5s15;s14;s18s19;s6s12s17;s12;s7s11s22;s2s22;s12;s24;s8s26;s26;s9s27;s28;s10s29s30;s9;s10;s14;s15;s16;s16;s18;s19;s20;s22;s24;s5;s25;s25;s25;s28;s30;s8;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28469.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=000196209-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">000196209</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">32 32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000506 0.000114 0.054371 0.015212</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">-1.232844e-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">4032.8402280703</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">390</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">904</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">390</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">129</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H22N2O8S2</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="1.046113"
                                 y3="-2.494882"
                                 z3="-1.2890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.738435"
                                 y3="-1.160404"
                                 z3="-1.666652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.027018"
                                 y3="-0.539547"
                                 z3="-0.847127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.693314"
                                 y3="0.847642"
                                 z3="-1.611005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.491419"
                                 y3="3.397046"
                                 z3="-0.293097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.639346"
                                 y3="-2.278762"
                                 z3="1.834057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.617582"
                                 y3="2.134351"
                                 z3="-0.295183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.695698"
                                 y3="-2.057178"
                                 z3="0.57658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.127523"
                                 y3="-0.899519"
                                 z3="0.345285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-6.302656"
                                 y3="1.997411"
                                 z3="-0.282309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.870012"
                                 y3="0.189387"
                                 z3="-0.624374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.795468"
                                 y3="-0.846365"
                                 z3="1.685457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.593312"
                                 y3="-0.283684"
                                 z3="-0.483621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.614347"
                                 y3="-0.224076"
                                 z3="0.614204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.036922"
                                 y3="1.068813"
                                 z3="-0.966884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.664526"
                                 y3="-1.477218"
                                 z3="-0.722775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.20468"
                                 y3="-1.179298"
                                 z3="-0.318587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.916019"
                                 y3="2.091125"
                                 z3="0.186329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.032232"
                                 y3="1.115795"
                                 z3="1.118023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.251859"
                                 y3="2.208286"
                                 z3="0.89441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.907501"
                                 y3="-1.487909"
                                 z3="1.170947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.060592"
                                 y3="0.050148"
                                 z3="0.867322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.812605"
                                 y3="0.901599"
                                 z3="-0.088969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.221203"
                                 y3="-0.722807"
                                 z3="0.153797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.346223"
                                 y3="-1.136361"
                                 z3="3.059324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.531918"
                                 y3="0.018803"
                                 z3="0.053004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.739551"
                                 y3="-0.698944"
                                 z3="0.254659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.624346"
                                 y3="1.398133"
                                 z3="-0.279707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.998991"
                                 y3="-0.061227"
                                 z3="0.131581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.873038"
                                 y3="2.045477"
                                 z3="-0.372769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.069537"
                                 y3="1.325104"
                                 z3="-0.151431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.016436"
                                 y3="-1.037803"
                                 z3="-0.841656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.144772"
                                 y3="2.008622"
                                 z3="0.939046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.737908"
                                 y3="-1.095615"
                                 z3="1.26792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.64017"
                                 y3="1.486572"
                                 z3="-1.789623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.006135"
                                 y3="-2.355103"
                                 z3="-0.151255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.693286"
                                 y3="-1.711746"
                                 z3="-1.800665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.173659"
                                 y3="1.69657"
                                 z3="0.918331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.984494"
                                 y3="1.196152"
                                 z3="1.65358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.533074"
                                 y3="3.212809"
                                 z3="1.228627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.515631"
                                 y3="0.779735"
                                 z3="1.561758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.371728"
                                 y3="-1.695263"
                                 z3="0.64903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.540605"
                                 y3="3.313898"
                                 z3="-0.581982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.344255"
                                 y3="-0.214987"
                                 z3="3.670133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.043262"
                                 y3="-1.865598"
                                 z3="3.499798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.672831"
                                 y3="-1.566244"
                                 z3="3.053892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.707055"
                                 y3="1.972368"
                                 z3="-0.448881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.944235"
                                 y3="3.110472"
                                 z3="-0.610293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.636837"
                                 y3="-2.365723"
                                 z3="0.697347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.461858"
                                 y3="-1.498037"
                                 z3="-1.679909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.401804"
                                 y3="-0.049631"
                                 z3="-1.145518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.83788"
                                 y3="-1.694167"
                                 z3="-0.517987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.356585"
                                 y3="0.982245"
                                 z3="1.288904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.074769"
                                 y3="2.517724"
                                 z3="0.645399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.638305"
                                 y3="2.579956"
                                 z3="1.739144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 8 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.3632999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O8S2/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-33-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,32,28,20,30,19,16,26,18,31,14,22,27,29,24,15,23,21,13,17,12,11,5,8,7,6,10,9,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.3,11.3,14.3,15.3,18.3,19.3,26.1,27.1/rA:55SSOOOO1O1OOONNCCCCCCC3C3C3CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s4;;s3;s3s13;s4s13;s13;s1s11s16;s5s15;s14;s18s19;s6s12s17;s12;s7s11s22;s2s22;s12;s24;s8s26;s26;s9s27;s28;s10s29s30;s9;s10;s14;s15;s16;s16;s18;s19;s20;s22;s24;s5;s25;s25;s25;s28;s30;s8;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2771931 0.0624649 0.0577265</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= 31375 NPrTT= 158960 LenC2= 24262 LenP2D= 71979.</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= 390 RedAO= T EigKep= 2.76D-04 NBF= 390</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390</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= 361 362 362 362 362 MxSgAt= 55 MxSgA2= 55.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.13878826587</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.30971185853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.829076407340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.77978996114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.470078102613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.60855001100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.828760049858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.64461783051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036067819518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.67945952638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034841695864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68279829236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003338765979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68352624564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000727953280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68382705936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300813727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68386426502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037205656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68387586339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011598371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68389442469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018561298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390505891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010634220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68389876979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006289116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390632486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007555072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390657357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390658148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390658195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390658191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2318.68390658197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-2318.68390658</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.309562240130e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.351686186999e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.855775495210e+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=      480280 IEndB=      480280 NGot=   402653184 MDV=   402342035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402342035 LenY=   402189494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652240 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= 650000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 3.37D-14 1.00D-09 XBig12= 7.77D+02 7.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 3.37D-14 1.00D-09 XBig12= 2.83D+02 3.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 3.37D-14 1.00D-09 XBig12= 1.28D+00 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 3.37D-14 1.00D-09 XBig12= 1.10D-03 2.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">139 vectors produced by pass 4 Test12= 3.37D-14 1.00D-09 XBig12= 2.16D-07 2.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 3.37D-14 1.00D-09 XBig12= 2.68D-11 4.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.37D-14 1.00D-09 XBig12= 1.02D-14 7.05D-09.</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 826 with 168 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 313.19 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">443.143 -31.093 285.350 2.760 5.909 211.078</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">717.209 -129.673 649.148 3.948 2.161 410.667</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">PT20153.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 01:49:34 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="129">-88.11850 -88.11419 -18.84093 -18.81640 -18.80987 -18.79938 -18.78155 -18.77574 -18.76235 -18.75884 -14.11424 -14.06639 -10.04271 -10.03051 -10.01849 -9.99179 -9.98931 -9.98326 -9.98222 -9.97894 -9.97725 -9.97221 -9.96803 -9.96778 -9.96380 -9.95616 -9.94709 -9.93954 -9.93163 -9.92575 -9.92228 -9.92222 -9.91772 -7.71719 -7.71281 -5.74200 -5.73717 -5.73629 -5.73246 -5.72521 -5.72091 -1.04207 -1.00274 -0.97923 -0.97902 -0.97503 -0.96919 -0.96480 -0.93313 -0.89890 -0.85309 -0.80312 -0.76726 -0.76343 -0.75209 -0.70946 -0.70477 -0.69867 -0.68360 -0.67976 -0.65746 -0.64463 -0.64346 -0.62695 -0.61878 -0.59057 -0.58270 -0.57818 -0.57158 -0.54402 -0.54075 -0.52561 -0.51465 -0.51124 -0.49268 -0.48792 -0.47384 -0.46957 -0.46561 -0.45417 -0.44652 -0.44226 -0.44055 -0.43603 -0.43195 -0.42959 -0.42187 -0.41673 -0.41467 -0.41080 -0.40203 -0.39926 -0.39624 -0.39398 -0.38907 -0.38404 -0.38032 -0.37613 -0.36880 -0.36701 -0.35931 -0.35863 -0.35269 -0.34860 -0.34564 -0.34197 -0.33821 -0.33421 -0.32401 -0.32323 -0.31812 -0.30473 -0.29680 -0.29554 -0.28101 -0.27819 -0.27361 -0.25298 -0.25135 -0.24683 -0.24579 -0.24303 -0.23310 -0.22935 -0.22655 -0.21888 -0.21473 -0.21072 -0.20373</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.11040 -0.08893 -0.06740 -0.06319 -0.05614 -0.04441 -0.03180 -0.01298 -0.00073 0.00373 0.02519 0.03344 0.04452 0.05172 0.05539 0.05684 0.05821 0.07195 0.07541 0.08621 0.08968 0.09269 0.09818 0.10608 0.11049 0.11615 0.11739 0.12051 0.12128 0.12704 0.13345 0.13449 0.14077 0.14245 0.14622 0.14715 0.14895 0.15077 0.15276 0.15669 0.15770 0.16545 0.17106 0.17222 0.17829 0.18157 0.18371 0.18682 0.19462 0.19679 0.20195 0.21307 0.21570 0.21728 0.22526 0.23110 0.23318 0.23628 0.24486 0.25344 0.25561 0.25910 0.26498 0.27402 0.27650 0.28046 0.28364 0.29059 0.29310 0.29585 0.30116 0.30579 0.30796 0.31424 0.32087 0.32550 0.33061 0.33274 0.33520 0.33818 0.34081 0.34737 0.34961 0.35786 0.36299 0.36913 0.37057 0.37408 0.38054 0.38730 0.39187 0.39431 0.39836 0.40488 0.40643 0.41691 0.42235 0.42670 0.43003 0.43343 0.43393 0.43844 0.44428 0.45105 0.45587 0.45974 0.46121 0.47378 0.47789 0.48359 0.48570 0.49044 0.49756 0.50051 0.50683 0.51085 0.51509 0.53008 0.53418 0.54599 0.55936 0.57006 0.57368 0.58094 0.58852 0.59827 0.60434 0.60816 0.62149 0.63706 0.64595 0.65207 0.65825 0.66605 0.67809 0.68754 0.69176 0.69945 0.70903 0.71269 0.71634 0.74400 0.74974 0.75806 0.77794 0.78486 0.79199 0.80161 0.80555 0.81335 0.82053 0.82475 0.83073 0.83628 0.84838 0.85003 0.85479 0.86184 0.87682 0.88571 0.89682 0.89924 0.90489 0.90817 0.92744 0.93522 0.94649 0.94911 0.95318 0.95681 0.96660 0.97116 0.98270 0.99134 1.00024 1.01350 1.03230 1.04108 1.04584 1.05332 1.05890 1.08429 1.08631 1.08964 1.09524 1.10343 1.10627 1.10900 1.12311 1.12545 1.13307 1.14572 1.14621 1.16052 1.16516 1.17094 1.18005 1.19251 1.20469 1.21528 1.22598 1.24578 1.28029 1.31308 1.33927 1.35817 1.39281 1.41809 1.42966 1.45924 1.49597 1.53163 1.68841 1.69207 1.69869 1.70662 1.72621 1.74842 1.76329 1.79100 5.10184 5.12605 5.15178 5.16659 5.18671 5.25374 7.40739 7.42666 22.28439 22.33569 22.39475 22.46899 22.48988 22.49375 22.51940 22.53455 22.55292 22.55954 22.56816 22.57174 22.60083 22.61647 22.63484 22.64682 22.66777 22.67105 22.70058 22.70338 22.78247 31.46229 31.51191 41.47860 41.50568 41.51984 41.53247 41.54283 41.54666 41.55255 41.56302 191.64112 191.65279</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="55">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">S S O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">0.092255 0.079479 -0.284915 -0.141397 -0.453885 -0.249199 -0.252096 -0.423263 -0.338655 -0.291658 -0.090158 -0.152925 0.388208 -0.268146 -0.272340 -0.535626 -0.290970 -0.132337 -0.179282 -0.218146 0.295191 -0.170199 0.219314 -0.669286 -0.627449 0.493977 -0.060688 -0.327961 0.046179 -0.397999 0.246796 -0.524508 -0.530152 0.260395 0.304856 0.280565 0.277828 0.226378 0.233799 0.263945 0.269352 0.372345 0.382249 0.236276 0.281505 0.241949 0.296671 0.258405 0.385468 0.233634 0.264342 0.235784 0.250799 0.236173 0.229123</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.092255 0.079479 -0.284915 -0.141397 -0.071636 -0.249199 -0.252096 -0.037796 -0.338655 -0.291658 -0.090158 -0.152925 0.388208 -0.007751 0.032515 0.022767 -0.290970 0.094041 0.054518 0.045800 0.295191 0.099153 0.219314 -0.296941 0.132281 0.493977 -0.060688 -0.031290 0.046179 -0.139594 0.246796 0.209252 0.185943</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.81047750e+00 -2.05614346e-01 1.74250604e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.43143011e+02 -3.10933092e+01 2.85350432e+02 2.76045296e+00 5.90916503e+00 2.11078109e+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">0.0012 0.0013 0.0019 2.2279 2.8923 8.4995 19.6579 29.4101 34.2125</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="159">19.6244 29.3215 34.1981 44.3788 55.5569 72.9701 83.9955 98.8914 102.9815 107.0169 113.2759 119.6320 135.2904 137.7774 141.5789 149.2911 155.4149 159.9121 163.9631 180.5392 192.0848 198.4798 235.0962 236.5041 251.2752 279.2667 297.5614 300.6340 303.8952 319.2146 329.3371 332.9183 347.9120 372.0493 376.5798 382.1079 396.7903 399.1226 412.0950 416.4355 422.0546 445.5373 457.7562 466.1284 482.2567 494.7620 515.4912 529.4099 544.8436 567.5889 576.2196 592.3942 593.1359 610.8120 615.5426 625.0023 629.6421 653.7041 663.3314 684.3376 709.5271 721.0240 741.2571 756.4202 759.2184 765.8129 781.6132 809.4994 833.2396 836.2510 863.5378 910.5875 912.8887 920.0371 941.5865 957.1662 964.0950 969.2184 971.1993 981.5462 986.8941 992.4100 1019.3353 1041.1945 1045.5255 1056.7587 1061.5576 1092.7164 1113.4571 1118.9666 1120.2682 1123.2114 1140.6905 1152.0532 1155.1983 1169.1593 1176.7056 1180.1520 1191.4484 1197.1248 1199.4331 1206.3590 1216.9313 1233.3903 1245.7007 1248.5393 1250.3077 1267.9193 1281.4585 1295.4323 1302.7553 1320.3970 1325.4765 1331.0958 1340.0655 1349.3999 1393.0844 1398.0211 1403.5811 1413.0706 1419.9441 1427.8756 1429.1439 1443.2724 1443.6583 1456.4226 1460.7348 1474.9951 1481.7050 1484.5854 1487.0734 1488.9090 1578.4140 1601.1728 1613.1156 1616.2080 1644.7765 2920.5954 2976.6717 2978.5537 2985.0896 3036.8703 3038.0246 3060.4481 3070.3177 3072.7590 3086.7025 3088.1113 3107.2812 3120.2275 3120.7538 3126.9517 3132.0651 3139.6486 3143.7723 3167.3324 3174.3291 3455.2046 3466.1784</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">5.1716 6.0258 5.8223 5.8866 6.0383 4.2236 6.1761 5.9421 4.0945 3.8942 4.4611 6.3726 3.3683 5.1152 1.2583 2.2317 1.9048 1.0930 6.3749 4.5778 4.1467 7.7038 6.7501 6.4431 5.2838 5.9839 5.1145 5.0252 5.7980 6.6239 6.5337 6.0185 3.3175 7.5114 5.0876 5.2139 5.8124 6.0372 13.8700 5.1330 6.1297 6.9121 6.9661 6.0672 5.7994 6.7645 7.8608 1.4180 2.5590 5.7095 5.3347 6.8430 1.1253 5.6876 5.4998 5.6906 5.1766 7.2052 4.8330 2.7268 5.1904 4.7576 5.7353 3.6383 5.8854 6.0758 5.4101 3.5451 3.2169 1.6355 4.8564 6.2717 7.0975 4.6326 4.1098 3.5042 2.3127 1.9813 1.4285 2.7047 4.4260 1.8385 5.2332 2.4943 4.2188 2.5720 2.6104 2.2567 1.2407 1.2426 2.2006 1.3914 1.4351 1.3161 1.3481 1.5603 1.4651 2.2728 2.0377 1.7276 2.0516 2.1998 2.2681 1.1674 2.8546 1.9780 2.2772 1.2960 1.3305 2.0725 1.4301 1.3681 1.4602 1.7199 3.9029 1.4899 4.4384 1.6384 1.7021 2.2074 4.1681 1.3919 1.2515 1.5619 1.0943 1.0580 1.0686 1.0736 1.0450 1.1642 1.0569 2.6276 8.2155 9.8807 8.3009 6.5588 7.5151 1.0796 1.0306 1.0351 1.0304 1.0603 1.0855 1.1022 1.0857 1.1046 1.0867 1.1043 1.1033 1.0986 1.0895 1.1027 1.1043 1.0872 1.0911 1.1007 1.0950 1.0638 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0012 0.0031 0.0040 0.0068 0.0110 0.0133 0.0257 0.0342 0.0256 0.0263 0.0337 0.0537 0.0363 0.0572 0.0149 0.0293 0.0271 0.0165 0.1010 0.0879 0.0901 0.1788 0.2198 0.2123 0.1966 0.2750 0.2668 0.2676 0.3155 0.3977 0.4175 0.3930 0.2366 0.6126 0.4251 0.4485 0.5392 0.5666 1.3878 0.5245 0.6433 0.8084 0.8600 0.7767 0.7947 0.9756 1.2307 0.2342 0.4476 1.0837 1.0436 1.4149 0.2332 1.2502 1.2278 1.3097 1.2092 1.8141 1.2529 0.7524 1.5395 1.4573 1.8567 1.2265 1.9988 2.0994 1.9473 1.3687 1.3159 0.6739 2.1337 3.0639 3.4849 2.3104 2.1468 1.8915 1.2665 1.0966 0.7938 1.5353 2.5398 1.0668 3.2037 1.5932 2.7171 1.6923 1.7332 1.5876 0.9063 0.9167 1.6272 1.0342 1.1002 1.0292 1.0599 1.2566 1.1952 1.8650 1.7043 1.4587 1.7390 1.8862 1.9790 1.0463 2.6099 1.8167 2.0974 1.2275 1.2873 2.0491 1.4300 1.4053 1.5115 1.7955 4.1294 1.5984 5.0750 1.8866 1.9757 2.5969 4.9515 1.6720 1.5060 1.9169 1.3437 1.3223 1.3434 1.3762 1.3517 1.5118 1.3771 3.4320 12.0594 14.9249 12.7265 10.0942 11.9785 5.4256 5.3803 5.4106 5.4095 5.7616 5.9031 6.0822 6.0304 6.1450 6.1004 6.2049 6.2766 6.3015 6.2515 6.3526 6.3825 6.3142 6.3535 6.5057 6.5010 7.4826 7.5474</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="159">0.2007 0.2118 0.4170 0.1545 0.2565 2.5448 0.9916 2.6646 5.3280 5.1383 3.0611 1.3303 0.5368 3.2067 0.2553 1.0352 0.2325 0.1224 7.7084 1.8567 3.0710 0.7070 4.4196 11.7163 5.3331 2.9826 5.6319 5.9315 8.6246 4.1693 4.0220 2.1260 6.4883 4.9709 1.0001 19.4335 0.3551 3.7753 3.9140 9.7055 11.3071 8.2444 0.2538 15.3506 7.2956 10.3721 26.6461 69.0683 70.9221 1.3966 2.8313 26.2059 106.0655 4.3163 15.0136 8.0355 12.6372 15.1741 26.6635 10.3110 2.9093 5.6683 1.1836 23.8948 8.2657 0.1909 55.3736 25.5090 4.4681 36.9076 6.5117 37.8859 33.0713 22.2986 15.4797 4.7829 6.1093 7.1465 3.4241 19.5610 119.2013 9.7545 114.0521 49.2226 35.2601 29.9829 20.0942 3.3240 12.3124 7.6861 7.6251 2.9032 5.7527 0.6912 7.3848 16.5387 1.8333 26.3228 66.3378 22.8710 42.0463 39.9022 27.1620 59.0735 131.1969 15.5613 12.1423 33.1087 1.3716 30.5806 6.7469 2.4264 29.7248 77.6880 86.8399 33.9632 16.4434 20.6839 11.9825 84.3450 9.6320 65.2920 15.9748 60.6263 26.4620 21.8908 0.8717 17.8636 18.1864 14.0391 30.5476 63.6111 6.7680 136.1279 159.0106 235.2739 3.5724 39.4585 74.3227 40.6353 58.4551 1.5729 5.3544 20.4900 2.4529 25.7113 0.1063 20.8379 0.5915 0.5533 7.9842 24.0822 18.0960 4.3113 8.0890 19.1336 6.0142 94.4299 62.8768</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="55">16 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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         </module>
      </module>
   </module>
</module>
