<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000128485</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-0.4852"
                        y3="-0.5612"
                        z3="2.0403"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.6724"
                        y3="0.8551"
                        z3="-0.7257"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.0701"
                        y3="-4.5337"
                        z3="-0.3388"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.8742"
                        y3="-2.5586"
                        z3="-1.6104"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.2012"
                        y3="-3.6932"
                        z3="0.3482"/>
                  <atom elementType="O" id="a6" x3="7.0437" y3="3.9741" z3="0.9193"/>
                  <atom elementType="O" id="a7" x3="9.0785" y3="2.4392" z3="0.3195"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.3698"
                        y3="-2.2825"
                        z3="0.2085"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.6913"
                        y3="-2.7486"
                        z3="-0.4835"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.9063"
                        y3="-0.3188"
                        z3="0.4093"/>
                  <atom elementType="N"
                        id="a11"
                        x3="6.3640"
                        y3="0.5571"
                        z3="-0.9912"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.4904"
                        y3="2.4618"
                        z3="0.1834"/>
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                        x3="7.6668"
                        y3="0.9031"
                        z3="-0.6738"/>
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                        x3="-0.7523"
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                        z3="0.4601"/>
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                        x3="-1.6255"
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                        x3="-0.3481"
                        y3="-3.4081"
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                        x3="1.6670"
                        y3="-1.8815"
                        z3="0.2273"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.0324"
                        y3="-0.6948"
                        z3="0.7680"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.0580"
                        y3="0.2382"
                        z3="1.4834"/>
                  <atom elementType="C"
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                        x3="3.4380"
                        y3="-0.1430"
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                        x3="2.6638"
                        y3="-2.8219"
                        z3="-0.3056"/>
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                        id="a22"
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                        y3="-2.0002"
                        z3="-0.2124"/>
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                        z3="-1.0912"/>
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                        x3="-5.9123"
                        y3="-1.1162"
                        z3="-0.7258"/>
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                        x3="-4.8005"
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                        z3="-0.4780"/>
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                        x3="6.2070"
                        y3="-0.6811"
                        z3="-1.7319"/>
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                        x3="-7.4576"
                        y3="2.0936"
                        z3="-1.1371"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.2968"
                        y3="2.8895"
                        z3="0.8267"/>
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                        id="a33"
                        x3="6.7730"
                        y3="2.8963"
                        z3="0.3983"/>
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                        x3="7.9597"
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                        z3="0.0087"/>
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                        id="a35"
                        x3="-7.3432"
                        y3="3.3571"
                        z3="-1.7168"/>
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                        id="a36"
                        x3="-6.1827"
                        y3="4.1531"
                        z3="0.2470"/>
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                        id="a37"
                        x3="-6.7058"
                        y3="4.3868"
                        z3="-1.0248"/>
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                        id="a38"
                        x3="-0.9484"
                        y3="-0.7261"
                        z3="-0.3860"/>
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                        id="a39"
                        x3="-1.9051"
                        y3="-3.0723"
                        z3="1.4815"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.8028"
                        y3="1.0782"
                        z3="0.8285"/>
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                        id="a41"
                        x3="1.5226"
                        y3="0.6473"
                        z3="2.3866"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.1768"
                        y3="-0.9508"
                        z3="0.7642"/>
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                        id="a43"
                        x3="3.6357"
                        y3="0.4580"
                        z3="1.6485"/>
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                        id="a44"
                        x3="-4.9539"
                        y3="-2.5391"
                        z3="-1.9871"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.0023"
                        y3="-1.2153"
                        z3="1.8092"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.8109"
                        y3="-1.0367"
                        z3="-1.3276"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.8820"
                        y3="0.1980"
                        z3="2.1491"/>
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                        id="a48"
                        x3="3.5379"
                        y3="-3.1626"
                        z3="-2.0067"/>
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                        id="a49"
                        x3="-7.9916"
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                        z3="0.4300"/>
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                        id="a50"
                        x3="-7.1595"
                        y3="0.6045"
                        z3="1.8442"/>
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                        id="a51"
                        x3="8.3897"
                        y3="0.2587"
                        z3="-0.9750"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.4863"
                        y3="-0.5625"
                        z3="-2.5476"/>
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                        id="a53"
                        x3="5.8652"
                        y3="-1.4822"
                        z3="-1.0690"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.1474"
                        y3="-1.0069"
                        z3="-2.1910"/>
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                        id="a55"
                        x3="-7.9583"
                        y3="1.3006"
                        z3="-1.6854"/>
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                        id="a56"
                        x3="-5.8861"
                        y3="2.7195"
                        z3="1.8180"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.7509"
                        y3="3.5394"
                        z3="-2.7069"/>
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                        id="a58"
                        x3="-5.6864"
                        y3="4.9549"
                        z3="0.7858"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.6169"
                        y3="5.3707"
                        z3="-1.4761"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
               </bondArray>
               <formula concise="C 24 H 22 N 6 O 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">516.4239999999996</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/C24H22N6O5S2/c1-28-24(26-19(31)20(32)27-28)37-13-15-12-36-22-17(21(33)30(22)18(15)23(34)35)25-16-7-9-29(10-8-16)11-14-5-3-2-4-6-14/h2-10,17,22,27,34H,11-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,37,35,36,31,32,23,24,25,26,28,19,20,29,18,22,15,17,33,34,16,14,21,27,9,12,13,11,10,8,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.2,26.2,31.1,32.1,33.1,35.1/rA:59SSO1OO1O1O1NN2NNN2NCCC3C3C3CCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s4s5s17;s9;s22;s22;s10s23;s10s24;s2s11s12;s10;s28;s11;s29;s29;s6s12;s7s13s33;s31;s32;s35s36;s14;s15;s19;s19;s20;s20;s23;s24;s25;s26;s4;s28;s28;s13;s30;s30;s30;s31;s32;s35;s36;s37;/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-26264.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=000128485.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000128485</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="59">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="59">0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="63">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 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 2 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 26 28 28 28 29 29 30 30 30 31 31 32 32 33 35 35 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">14 19 20 27 16 21 48 21 33 34 14 16 17 15 22 25 26 28 13 27 30 27 33 34 51 15 38 16 39 18 21 19 20 40 41 42 43 23 24 25 44 26 45 46 47 29 49 50 31 32 52 53 54 35 55 36 56 34 37 57 37 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.8073 1.825 1.8003 1.7746 1.2088 1.3476 0.981 1.2147 1.2273 1.2229 1.4516 1.3507 1.3579 1.4496 1.2926 1.3872 1.3871 1.4588 1.3848 1.3831 1.4514 1.2967 1.3711 1.3712 1.0142 1.5444 1.0973 1.5554 1.1006 1.3543 1.4704 1.527 1.5101 1.0953 1.095 1.0947 1.0955 1.4933 1.4913 1.3397 1.0824 1.3397 1.0722 1.0844 1.0846 1.5035 1.0988 1.0988 1.3889 1.389 1.0949 1.0945 1.096 1.3948 1.0864 1.3949 1.0864 1.5055 1.3948 1.0862 1.3949 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">14 20 21 14 14 16 15 25 25 26 13 13 27 27 11 11 34 1 1 1 8 8 15 9 9 9 14 14 16 3 3 8 8 8 18 17 17 19 1 1 1 18 18 40 2 2 2 18 18 42 4 4 5 9 9 23 22 22 25 22 22 26 10 10 23 10 10 24 2 2 11 10 10 10 29 29 49 28 28 31 11 11 11 52 52 53 29 29 35 29 29 36 6 6 12 7 7 13 31 31 37 32 32 37 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 4 8 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">19 27 48 16 17 17 22 26 28 28 27 30 30 33 34 51 51 8 15 38 15 38 38 14 16 39 16 39 39 8 15 15 18 21 21 19 20 20 18 40 41 40 41 41 18 42 43 42 43 43 5 17 17 23 24 24 25 44 44 26 45 45 23 46 46 24 47 47 11 12 12 29 49 50 49 50 50 31 32 32 52 53 54 53 54 54 35 55 55 36 56 56 12 34 34 13 33 33 37 57 57 37 58 58 36 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">93.4776 99.4905 112.1151 97.1238 123.7702 139.1059 113.97 117.691 121.0807 121.1301 117.1121 115.5879 127.0489 116.529 121.673 116.3434 121.9835 108.6271 116.3878 114.7127 86.4414 112.1752 114.8801 116.4029 111.3537 113.4822 85.3846 117.7548 108.5976 134.1651 136.0815 89.5964 121.4691 116.9838 121.4807 123.3852 124.5883 112.0227 114.5135 108.746 105.7077 109.7031 110.119 107.7903 109.3464 109.1914 110.0845 111.0049 111.1612 105.9962 126.315 109.3777 124.3073 122.5951 120.498 116.9067 117.8894 119.3884 122.722 117.9541 124.9039 116.5761 124.7777 114.5533 120.669 124.7602 114.3965 120.7908 118.4938 114.1445 127.3617 110.5294 110.7459 110.9577 109.9655 109.9294 104.5611 119.5657 119.5765 120.8578 111.0387 110.4325 111.9971 108.9611 106.553 107.7018 119.5724 121.135 119.2924 119.5652 121.0918 119.343 123.4442 115.2335 121.321 125.843 118.7036 115.453 120.0015 120.0064 119.9922 120.0003 119.9988 120.0008 120.0028 120.0019 119.9954</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="153">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">19 19 19 14 14 14 27 27 27 20 20 48 48 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 15 15 26 26 28 28 25 25 28 28 25 25 25 26 26 26 27 27 30 30 13 13 30 30 13 13 13 27 27 27 33 33 27 27 11 11 51 51 1 1 1 8 8 8 38 38 38 9 9 14 14 39 39 8 8 21 21 8 8 18 18 17 17 17 20 20 20 17 17 17 19 19 19 9 9 24 24 9 9 23 23 22 22 44 44 22 22 45 45 10 10 49 49 50 50 28 28 32 32 28 28 31 31 29 29 55 55 29 29 56 56 6 6 12 12 31 31 57 57 32 32 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 1 1 1 1 2 2 2 2 2 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">14 14 14 19 19 19 20 20 20 27 27 21 21 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 22 22 25 25 25 25 26 26 26 26 28 28 28 28 28 28 13 13 13 13 27 27 27 27 30 30 30 30 30 30 27 27 33 33 34 34 34 34 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 29 29 31 31 31 31 32 32 32 32 35 35 35 35 36 36 36 36 34 34 34 34 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">8 15 38 18 40 41 18 42 43 11 12 5 17 1 15 38 1 15 38 3 15 3 15 18 21 18 21 14 16 39 23 24 23 46 23 46 24 47 24 47 29 49 50 29 49 50 34 51 34 51 2 12 2 12 52 53 54 52 53 54 2 11 6 34 7 33 7 33 9 16 39 9 16 39 9 16 39 3 8 3 8 3 8 19 20 19 20 4 5 4 5 1 40 41 1 40 41 2 42 43 2 42 43 25 44 25 44 26 45 26 45 10 46 10 46 10 47 10 47 31 32 31 32 31 32 35 55 35 55 36 56 36 56 37 57 37 57 37 58 37 58 7 13 7 13 36 59 36 59 35 59 35 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">60.9959 156.3961 -65.4157 -46.6923 76.405 -168.0887 179.9992 -58.3687 57.6045 90.099 -90.0046 -0.2367 179.7562 126.3291 9.6523 -105.8061 -53.6093 -170.2861 74.2555 174.6037 -9.5655 -5.4745 170.3563 14.7861 -168.1358 -165.1206 11.9575 -75.3005 -170.9038 66.1946 -179.998 -0.1781 -1.4856 178.5287 -177.9219 2.0924 1.4965 -175.8731 177.931 0.5613 -89.9975 32.1251 147.7812 93.689 -144.1884 -28.5323 -6.1839 173.9115 179.1612 -0.7434 -174.0177 6.1013 -0.0604 -179.9414 -136.229 102.7868 -17.2428 49.7343 -71.2499 168.7205 -179.7472 0.1382 174.3531 -6.086 -179.455 0.7868 0.4442 -179.314 131.0369 -117.3847 -8.7779 -119.9132 -8.3348 100.272 -7.0821 104.4963 -146.8969 -58.7871 125.5248 -175.3672 8.9447 66.8721 -108.816 4.558 -176.2052 -172.3887 6.8482 92.9247 -87.0822 -89.9976 89.9955 18.9751 -103.605 137.9178 -160.3472 77.0727 -41.4046 90.3444 -30.1868 -147.9075 -90.3429 149.1259 31.4052 -179.4254 0.7486 0.7486 -179.0774 179.4308 -9.515 -0.7394 170.3148 0.373 -179.6421 -179.8072 0.1777 -0.3927 176.8186 -172.1948 5.0166 90.0003 -90.0154 -32.5794 147.4049 -147.1773 32.8071 179.9897 0.1213 0.0056 -179.8628 -179.9761 -0.033 0.008 179.9512 -0.0101 -179.9785 179.8607 -0.1077 -0.0172 179.9952 -179.9613 0.0511 5.4573 -174.7661 -174.1376 5.6389 0.0009 -179.9873 179.9694 -0.0188 0.0127 -179.9991 -179.9996 -0.0114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">333</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 37675 NPrTT= 192112 LenC2= 24904 LenP2D= 72321.</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= 430 RedAO= T EigKep= 8.79D-04 NBF= 430</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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 40 out of a maximum of 333</array>
                     <array cmlx:templateRef="junk"
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                     <array cmlx:templateRef="junk"
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                            size="3">RFO step: Lambda=-1.46051641D-08.</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="323">3.57757 3.58932 3.66955 3.47381 2.33754 2.63143 1.88028 2.37216 2.36926 2.37249 2.79398 2.72574 2.65465 2.74506 2.52350 2.64829 2.63014 2.80559 2.67797 2.60181 2.77936 2.50189 2.66597 2.65902 1.93573 2.99048 2.08016 2.95589 2.10558 2.61905 2.83500 2.87476 2.83312 2.08932 2.08488 2.07252 2.08842 2.76668 2.78228 2.59689 2.06528 2.60634 2.06721 2.06512 2.06798 2.88489 2.09287 2.09005 2.67544 2.67915 2.07913 2.08837 2.08903 2.67173 2.07388 2.66726 2.07209 2.91660 2.67046 2.07014 2.67446 2.07026 2.07012 1.60907 1.73955 1.91075 1.64549 2.21613 2.35355 2.05662 2.06889 2.09528 2.11790 2.02384 2.02183 2.23736 2.15426 2.19529 2.02497 2.06292 1.92883 2.03735 1.91697 1.55270 1.98475 2.01795 2.06814 2.01757 1.99874 1.49676 1.92308 1.89822 2.30375 2.38922 1.58816 2.11594 2.01934 2.14782 2.14514 2.13931 1.99863 2.01304 1.87004 1.85353 1.92914 1.91608 1.87589 1.95743 1.82939 1.78437 1.99481 1.93968 1.94418 2.13607 1.93159 2.21502 2.06385 2.23098 1.98834 2.13162 2.05380 2.09772 2.11889 2.10600 2.05816 2.12452 2.01846 2.14017 2.13373 2.02102 2.12842 2.01482 2.10215 2.16620 1.98913 1.90803 1.86352 1.91241 1.91904 1.86742 2.09134 2.11069 2.08057 1.89995 1.91431 1.93966 1.88920 1.90147 1.91839 2.10344 2.08992 2.08982 2.10033 2.08927 2.09353 2.14638 2.10190 2.03478 2.09256 2.20216 1.98844 2.09476 2.09248 2.09593 2.09813 2.09121 2.09385 2.08911 2.09716 2.09690 0.95544 2.69382 -1.24829 -0.89903 1.25675 -3.02553 1.86003 -2.24927 -0.21903 2.94328 -0.20166 0.15277 -3.02075 2.05532 -0.00882 -2.06259 -0.74271 -2.80685 1.42257 -3.07130 0.00892 -0.31903 2.76119 0.15732 -2.97088 -2.49069 0.66430 -1.48839 3.05647 0.82900 -3.09622 0.05102 0.01223 -3.12127 -3.07917 0.07052 -0.00925 3.12673 3.08147 -0.06574 -1.01504 1.13142 -3.13740 2.17819 -1.95854 0.05583 0.06896 -3.07615 -3.09012 0.04796 3.07345 -0.06465 -0.04812 3.09696 2.93535 0.87128 -1.25357 -0.22625 -2.29032 1.86802 -3.13938 -0.00145 -3.09524 0.06341 3.13851 -0.00976 0.00051 3.13542 2.28655 -1.95604 -0.06339 -2.03245 0.00813 1.90078 -0.00886 2.03173 -2.35880 -1.12812 2.08022 3.06651 -0.00834 1.14856 -1.92628 -0.02929 3.12896 3.09790 -0.02704 0.59938 -2.57593 -2.52855 0.57933 0.53446 -1.58981 2.62696 -2.62256 1.53636 -0.53006 1.94822 -0.13088 -2.34966 -1.17801 3.02607 0.80730 3.12097 -0.01011 -0.02551 3.12660 -3.11879 0.04071 0.02825 -3.09544 0.00627 3.13920 3.13709 -0.01316 -0.01206 3.13550 3.11210 -0.02353 2.39270 -0.78631 0.24864 -2.93037 -1.79915 1.30503 3.09548 -0.04605 -0.00934 3.13232 -3.09910 0.05407 0.00530 -3.12472 0.00614 3.14154 -3.13552 -0.00012 0.00194 -3.13911 3.13193 -0.00913 -0.04552 3.10325 3.07949 -0.05493 0.00118 3.13751 -3.13421 0.00212 -0.00520 -3.14153 3.13585 -0.00048</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">0.000025 0.000004 0.004751 0.001037</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">-4.693267e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 2 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 26 28 28 28 29 29 30 30 30 31 31 32 32 33 35 35 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">14 19 20 27 16 21 48 21 33 34 14 16 17 15 22 25 26 28 13 27 30 27 33 34 51 15 38 16 39 18 21 19 20 40 41 42 43 23 24 25 44 26 45 46 47 29 49 50 31 32 52 53 54 35 55 36 56 34 37 57 37 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.8931 1.8995 1.9418 1.8383 1.237 1.3925 0.995 1.2553 1.2538 1.2555 1.4785 1.4424 1.4048 1.4526 1.3354 1.4014 1.3918 1.4847 1.4171 1.3768 1.4708 1.3239 1.4108 1.4071 1.0243 1.5825 1.1008 1.5642 1.1142 1.3859 1.5003 1.5213 1.4992 1.1056 1.1033 1.0967 1.1051 1.4641 1.4723 1.3742 1.0929 1.3792 1.0939 1.0928 1.0943 1.5266 1.1075 1.106 1.4158 1.4177 1.1002 1.1051 1.1055 1.4138 1.0975 1.4115 1.0965 1.5434 1.4132 1.0955 1.4153 1.0955 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">14 20 21 14 14 16 15 25 25 26 13 13 27 27 11 11 34 1 1 1 8 8 15 9 9 9 14 14 16 3 3 8 8 8 18 17 17 19 1 1 1 18 18 40 2 2 2 18 18 42 4 4 5 9 9 23 22 22 25 22 22 26 10 10 23 10 10 24 2 2 11 10 10 10 29 29 49 28 28 31 11 11 11 52 52 53 29 29 35 29 29 36 6 6 12 7 7 13 31 31 37 32 32 37 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 4 8 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">19 27 48 16 17 17 22 26 28 28 27 30 30 33 34 51 51 8 15 38 15 38 38 14 16 39 16 39 39 8 15 15 18 21 21 19 20 20 18 40 41 40 41 41 18 42 43 42 43 43 5 17 17 23 24 24 25 44 44 26 45 45 23 46 46 24 47 47 11 12 12 29 49 50 49 50 50 31 32 32 52 53 54 53 54 54 35 55 55 36 56 56 12 34 34 13 33 33 37 57 57 37 58 58 36 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">92.1891 99.6697 109.48 94.2818 126.9729 134.8544 117.8403 118.5388 120.0497 121.3479 115.9568 115.8462 128.1882 123.4316 125.7817 116.0224 118.1958 110.5135 116.7334 109.8355 88.9618 113.7156 115.6198 118.5043 115.6016 114.5163 85.7571 110.1803 108.7566 131.9956 136.8912 90.9952 121.2352 115.7021 123.058 122.9075 122.5724 114.5139 115.335 107.1395 106.1979 110.5349 109.7879 107.4833 112.1533 104.8149 102.2385 114.2932 111.1362 111.393 122.3902 110.6693 126.9117 118.249 127.827 113.9233 122.1332 117.6732 120.1909 121.4031 120.6663 117.923 121.7255 115.65 122.6227 122.2536 115.7962 121.9494 115.4376 120.4478 124.1144 113.9685 109.3198 106.7706 109.5755 109.9543 106.9943 119.8255 120.933 119.2072 108.8587 109.6798 111.1393 108.2408 108.9474 109.9149 120.519 119.7431 119.7378 120.34 119.707 119.9496 122.9785 120.4312 116.5831 119.8943 126.1754 113.9291 120.0202 119.8905 120.0884 120.2142 119.8174 119.9684 119.6971 120.1587 120.1435</array>
                        <array dataType="xsd:string"
                               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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="152">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">19 19 19 14 14 14 27 27 27 20 20 48 48 16 16 16 17 17 17 14 14 17 17 14 14 16 16 22 22 22 15 15 26 26 28 28 25 25 28 28 25 25 25 26 26 26 27 27 30 30 13 13 30 30 13 13 13 27 27 27 33 33 27 27 11 11 51 51 1 1 1 8 8 8 38 38 38 9 9 14 14 39 39 8 8 21 21 8 8 18 18 17 17 17 20 20 20 17 17 17 19 19 19 9 9 24 24 9 9 23 23 22 22 44 44 22 22 45 45 10 10 49 49 50 50 28 28 32 32 28 28 31 31 29 29 55 55 29 29 56 56 6 6 12 12 31 31 57 57 32 32 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">1 1 1 1 1 1 2 2 2 2 2 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">14 14 14 19 19 19 20 20 20 27 27 21 21 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 22 22 25 25 25 25 26 26 26 26 28 28 28 28 28 28 13 13 13 13 27 27 27 27 30 30 30 30 30 30 27 27 33 33 34 34 34 34 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 29 29 31 31 31 31 32 32 32 32 35 35 35 35 36 36 36 36 34 34 34 34 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">8 15 38 18 40 41 18 42 43 11 12 5 17 1 15 38 1 15 38 3 15 3 15 18 21 18 21 14 16 39 23 24 23 46 23 46 24 47 24 47 29 49 50 29 49 50 34 51 34 51 2 12 2 12 52 53 54 52 53 54 2 11 6 34 7 33 7 33 9 16 39 9 16 39 9 16 39 3 8 3 8 3 8 19 20 19 20 4 5 4 5 1 40 41 1 40 41 2 42 43 2 42 43 25 44 25 44 26 45 26 45 10 46 10 46 10 47 10 47 31 32 31 32 31 32 35 55 35 55 36 56 36 56 37 57 37 57 37 58 37 58 7 13 7 13 36 59 36 59 35 59 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">54.7498 154.3511 -71.5121 -51.5149 71.9996 -173.3569 106.5655 -128.8823 -12.5581 168.6468 -11.5446 8.7539 -173.0747 117.7707 -0.4971 -118.1683 -42.5615 -160.8294 81.4994 -175.9726 0.5029 -18.2631 158.2124 9.0149 -170.217 -142.727 38.0412 -85.2644 175.1309 47.5114 -177.4096 2.9206 0.7073 -178.8301 -176.4325 4.0302 -0.5347 179.1449 176.5663 -3.7541 -58.1731 64.811 -179.7769 124.7691 -112.2468 3.1654 3.9369 -176.2384 -177.0558 2.7689 176.1023 -3.6984 -2.761 177.4383 168.1023 49.8438 -71.9014 -13.0333 -131.2918 106.963 -179.8717 -0.0805 -177.349 3.6295 179.8333 -0.5463 0.012 179.6325 130.9976 -112.0803 -3.6437 -116.4638 0.4583 108.8949 -0.5235 116.3987 -135.1648 -64.6278 119.2056 175.6968 -0.4698 65.8119 -110.3547 -1.6781 179.2829 177.496 -1.5429 34.358 -147.5732 -144.8583 33.2105 30.6235 -91.08 150.5142 -150.2666 88.0298 -30.3759 111.592 -7.53 -134.6555 -67.5212 173.3568 46.2312 178.8212 -0.5788 -1.4641 179.1359 -178.6952 2.3297 1.6229 -177.3521 0.3566 179.8614 179.7419 -0.7533 -0.6917 179.6482 178.3105 -1.3495 137.0888 -45.0543 14.2442 -167.8989 -103.0866 74.7703 177.3578 -2.6376 -0.5362 179.4684 -177.5649 3.0984 0.305 -179.0316 0.3518 179.9972 -179.6528 -0.0075 0.1102 -179.8579 179.4453 -0.5229 -2.6066 177.801 176.4415 -3.1509 0.0683 179.7668 -179.5764 0.1221 -0.2982 -179.9967 179.67</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.4852"
                                 y3="-0.5612"
                                 z3="2.0403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.6724"
                                 y3="0.8551"
                                 z3="-0.7257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0701"
                                 y3="-4.5337"
                                 z3="-0.3388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.8742"
                                 y3="-2.5586"
                                 z3="-1.6104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.2012"
                                 y3="-3.6932"
                                 z3="0.3482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="7.0437" y3="3.9741" z3="0.9193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="9.0785" y3="2.4392" z3="0.3195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.3698"
                                 y3="-2.2825"
                                 z3="0.2085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.6913"
                                 y3="-2.7486"
                                 z3="-0.4835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.9063"
                                 y3="-0.3188"
                                 z3="0.4093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="6.3640"
                                 y3="0.5571"
                                 z3="-0.9912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.4904"
                                 y3="2.4618"
                                 z3="0.1834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="7.6668"
                                 y3="0.9031"
                                 z3="-0.6738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7523"
                                 y3="-1.3967"
                                 z3="0.4601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.6255"
                                 y3="-2.6701"
                                 z3="0.4959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.3481"
                                 y3="-3.4081"
                                 z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.6670"
                                 y3="-1.8815"
                                 z3="0.2273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.0324"
                                 y3="-0.6948"
                                 z3="0.7680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.0580"
                                 y3="0.2382"
                                 z3="1.4834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.4380"
                                 y3="-0.1430"
                                 z3="0.7542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.6638"
                                 y3="-2.8219"
                                 z3="-0.3056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.7098"
                                 y3="-2.0002"
                                 z3="-0.2124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.9152"
                                 y3="-1.9329"
                                 z3="-1.0912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.7240"
                                 y3="-1.1581"
                                 z3="1.0183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.9123"
                                 y3="-1.1162"
                                 z3="-0.7258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.8005"
                                 y3="-0.3931"
                                 z3="1.2434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.3572"
                                 y3="1.3545"
                                 z3="-0.4780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.0570"
                                 y3="0.5087"
                                 z3="0.7544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.9334"
                                 y3="1.8706"
                                 z3="0.1296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.2070"
                                 y3="-0.6811"
                                 z3="-1.7319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.4576"
                                 y3="2.0936"
                                 z3="-1.1371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.2968"
                                 y3="2.8895"
                                 z3="0.8267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.7730"
                                 y3="2.8963"
                                 z3="0.3983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="7.9597"
                                 y3="2.0557"
                                 z3="0.0087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.3432"
                                 y3="3.3571"
                                 z3="-1.7168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-6.1827"
                                 y3="4.1531"
                                 z3="0.2470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-6.7058"
                                 y3="4.3868"
                                 z3="-1.0248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.9484"
                                 y3="-0.7261"
                                 z3="-0.3860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.9051"
                                 y3="-3.0723"
                                 z3="1.4815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.8028"
                                 y3="1.0782"
                                 z3="0.8285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.5226"
                                 y3="0.6473"
                                 z3="2.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.1768"
                                 y3="-0.9508"
                                 z3="0.7642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.6357"
                                 y3="0.4580"
                                 z3="1.6485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.9539"
                                 y3="-2.5391"
                                 z3="-1.9871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.0023"
                                 y3="-1.2153"
                                 z3="1.8092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.8109"
                                 y3="-1.0367"
                                 z3="-1.3276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.8820"
                                 y3="0.1980"
                                 z3="2.1491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.5379"
                                 y3="-3.1626"
                                 z3="-2.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.9916"
                                 y3="0.0305"
                                 z3="0.4300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.1595"
                                 y3="0.6045"
                                 z3="1.8442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.3897"
                                 y3="0.2587"
                                 z3="-0.9750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.4863"
                                 y3="-0.5625"
                                 z3="-2.5476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.8652"
                                 y3="-1.4822"
                                 z3="-1.0690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.1474"
                                 y3="-1.0069"
                                 z3="-2.1910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.9583"
                                 y3="1.3006"
                                 z3="-1.6854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.8861"
                                 y3="2.7195"
                                 z3="1.8180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.7509"
                                 y3="3.5394"
                                 z3="-2.7069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.6864"
                                 y3="4.9549"
                                 z3="0.7858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.6169"
                                 y3="5.3707"
                                 z3="-1.4761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a51" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                           <bond atomRefs2="a37 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 22 N 6 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">516.4239999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N6O5S2/c1-28-24(26-19(31)20(32)27-28)37-13-15-12-36-22-17(21(33)30(22)18(15)23(34)35)25-16-7-9-29(10-8-16)11-14-5-3-2-4-6-14/h2-10,17,22,27,34H,11-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,37,35,36,31,32,23,24,25,26,28,19,20,29,18,22,15,17,33,34,16,14,21,27,9,12,13,11,10,8,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.2,26.2,31.1,32.1,33.1,35.1/rA:59SSO1OO1O1O1NN2NNN2NCCC3C3C3CCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s4s5s17;s9;s22;s22;s10s23;s10s24;s2s11s12;s10;s28;s11;s29;s29;s6s12;s7s13s33;s31;s32;s35s36;s14;s15;s19;s19;s20;s20;s23;s24;s25;s26;s4;s28;s28;s13;s30;s30;s30;s31;s32;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1481648 0.0356141 0.0305111</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-18.75297 -18.74574 -14.13535 -14.11028 -14.07260 -14.06083 -14.01560 -13.96688 -10.06306 -10.02992 -10.02321 -10.00285 -10.00136 -9.98657 -9.97912 -9.97535 -9.96673 -9.95830 -9.95682 -9.95516 -9.94644 -9.94642 -9.94628 -9.94163 -9.93132 -9.92225 -9.92197 -9.92118 -9.92095 -9.91984 -9.91364 -9.90980 -7.71153 -7.69805 -5.73532 -5.72964 -5.72084 -5.71901 -5.71693 -5.70623 -1.06705 -1.03899 -0.99614 -0.98870 -0.98275 -0.96505 -0.94228 -0.92981 -0.89659 -0.85524 -0.84126 -0.81151 -0.80804 -0.77434 -0.76218 -0.75387 -0.72991 -0.71890 -0.70966 -0.70140 -0.69021 -0.66944 -0.66210 -0.64914 -0.64277 -0.62953 -0.60817 -0.59277 -0.58056 -0.57096 -0.56826 -0.56505 -0.55732 -0.53835 -0.52417 -0.52294 -0.50874 -0.50452 -0.49273 -0.48846 -0.48381 -0.47695 -0.46668 -0.44949 -0.44291 -0.43849 -0.43774 -0.43711 -0.43303 -0.42949 -0.42511 -0.42115 -0.41918 -0.41473 -0.41145 -0.40782 -0.40406 -0.39871 -0.39492 -0.39176 -0.38402 -0.37984 -0.37570 -0.37197 -0.36771 -0.36766 -0.36548 -0.36241 -0.35961 -0.35651 -0.34778 -0.34433 -0.32892 -0.32544 -0.32389 -0.32206 -0.31414 -0.30795 -0.29777 -0.28952 -0.28126 -0.26645 -0.26625 -0.25676 -0.24911 -0.24742 -0.22987 -0.22721 -0.22207 -0.22013 -0.21665 -0.20785 -0.19803 -0.18703 -0.18185</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="290">-0.10234 -0.07462 -0.07146 -0.06465 -0.06012 -0.05923 -0.04830 -0.04419 -0.01040 -0.00747 -0.00261 0.00909 0.01579 0.03201 0.03666 0.04913 0.05133 0.05486 0.06111 0.06470 0.06708 0.07333 0.07626 0.08393 0.09031 0.09233 0.09420 0.09910 0.10156 0.10840 0.11484 0.11561 0.11852 0.11990 0.12545 0.12793 0.13071 0.13615 0.14498 0.14689 0.14888 0.15659 0.15956 0.16194 0.16454 0.16834 0.17403 0.17960 0.18360 0.18906 0.19312 0.20022 0.20102 0.21165 0.21260 0.21480 0.21551 0.22169 0.22677 0.22955 0.23403 0.23852 0.24464 0.24757 0.25144 0.25562 0.25870 0.26015 0.26389 0.26681 0.27047 0.27334 0.27801 0.28219 0.28865 0.29103 0.29929 0.30250 0.30721 0.31195 0.31587 0.31695 0.32310 0.32482 0.32725 0.32827 0.33068 0.33479 0.33545 0.34038 0.34430 0.34820 0.35127 0.35668 0.35907 0.36269 0.36752 0.36884 0.37342 0.37552 0.37859 0.38389 0.38620 0.39087 0.39259 0.39706 0.39973 0.40140 0.40808 0.40981 0.41527 0.42044 0.42372 0.42707 0.43974 0.44439 0.44791 0.46035 0.47225 0.47587 0.47725 0.48277 0.48518 0.48786 0.49031 0.49470 0.49719 0.49857 0.51050 0.51612 0.52136 0.52457 0.52727 0.53931 0.54760 0.55194 0.55713 0.56045 0.57933 0.58164 0.58707 0.59119 0.59669 0.59822 0.60374 0.60693 0.61299 0.62225 0.63150 0.63278 0.63553 0.64720 0.65058 0.65312 0.66336 0.66743 0.67072 0.68968 0.69237 0.70022 0.70207 0.70300 0.71618 0.71971 0.72452 0.73449 0.74014 0.75091 0.75309 0.76109 0.77515 0.77638 0.78427 0.78867 0.79441 0.80396 0.80595 0.81027 0.82290 0.83371 0.84411 0.85471 0.85674 0.86462 0.86686 0.86828 0.88736 0.89303 0.89686 0.90586 0.91434 0.92587 0.93279 0.93882 0.93972 0.95296 0.96561 0.96603 0.97498 0.98689 0.99391 1.00263 1.00888 1.01883 1.02132 1.03172 1.03827 1.05060 1.05975 1.07419 1.07933 1.08899 1.09611 1.10268 1.10735 1.12564 1.13897 1.14837 1.16159 1.16929 1.19332 1.20788 1.23162 1.23723 1.24275 1.25001 1.26815 1.29474 1.30258 1.31841 1.32010 1.35982 1.38634 1.39559 1.40332 1.46321 1.47058 1.49337 1.53567 1.59982 1.64153 1.66548 1.67986 1.70362 1.70757 5.13708 5.14291 5.16340 5.18030 5.24493 5.28610 7.43009 7.47138 22.27780 22.32517 22.35551 22.36447 22.44521 22.47182 22.49646 22.50076 22.51088 22.51946 22.53286 22.53912 22.54319 22.58038 22.59348 22.60257 22.62755 22.64979 22.65369 22.66518 22.70742 22.73718 22.76153 22.78539 31.36732 31.45051 31.46894 31.51030 31.52721 31.61173 41.44535 41.51726 41.52995 41.54451 41.55863 191.68342 191.73449</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="430">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.873337"
                                 y3="2.628356"
                                 z3="1.316796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-8.995062"
                                 y3="3.359611"
                                 z3="-1.256792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-6.671854"
                                 y3="3.764609"
                                 z3="-1.905086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-8.055422"
                                 y3="3.98021"
                                 z3="-2.110566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.400967"
                                 y3="-0.931124"
                                 z3="-0.554598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.602052"
                                 y3="-2.448217"
                                 z3="1.848435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.114332"
                                 y3="0.16801"
                                 z3="-0.098828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.987813"
                                 y3="-0.075026"
                                 z3="1.434287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.635267"
                                 y3="-2.969864"
                                 z3="-0.083936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.745546"
                                 y3="-1.568577"
                                 z3="1.070459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.993549"
                                 y3="-2.111711"
                                 z3="-1.220104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.489346"
                                 y3="-0.312288"
                                 z3="1.912003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.735999"
                                 y3="-0.380635"
                                 z3="-0.688174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.316067"
                                 y3="1.295504"
                                 z3="2.3407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.842831"
                                 y3="-5.652923"
                                 z3="-1.845088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.565681"
                                 y3="0.900429"
                                 z3="1.602903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.331295"
                                 y3="2.117266"
                                 z3="2.004681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.63657"
                                 y3="3.136758"
                                 z3="-0.56742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.678162"
                                 y3="0.396499"
                                 z3="-2.696247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.050643"
                                 y3="1.482866"
                                 z3="-2.336976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.448772"
                                 y3="2.172542"
                                 z3="-2.820678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.285796"
                                 y3="2.04462"
                                 z3="0.454594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.158213"
                                 y3="2.767451"
                                 z3="-0.699101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.067742"
                                 y3="3.516505"
                                 z3="-1.414283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.939724"
                                 y3="4.239177"
                                 z3="-2.567634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-8.396413"
                                 y3="4.621299"
                                 z3="-2.930789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a51" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                           <bond atomRefs2="a37 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 22 N 6 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">516.4239999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N6O5S2/c1-28-24(26-19(31)20(32)27-28)37-13-15-12-36-22-17(21(33)30(22)18(15)23(34)35)25-16-7-9-29(10-8-16)11-14-5-3-2-4-6-14/h2-10,17,22,27,34H,11-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,37,35,36,31,32,23,24,25,26,28,19,20,29,18,22,15,17,33,34,16,14,21,27,9,12,13,11,10,8,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.2,26.2,31.1,32.1,33.1,35.1/rA:59SSO1OO1O1O1NN2NNN2NCCC3C3C3CCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s4s5s17;s9;s22;s22;s10s23;s10s24;s2s11s12;s10;s28;s11;s29;s29;s6s12;s7s13s33;s31;s32;s35s36;s14;s15;s19;s19;s20;s20;s23;s24;s25;s26;s4;s28;s28;s13;s30;s30;s30;s31;s32;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1213446 0.0339119 0.0289907</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= 378 380 380 380 380 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 37675 NPrTT= 192112 LenC2= 23945 LenP2D= 69244.</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= 430 RedAO= T EigKep= 9.60D-04 NBF= 430</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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= 376 376 376 376 376 MxSgAt= 59 MxSgA2= 59.</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">-2425.25594378840</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2422.26452708597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.991416702424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2424.54739899779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.282871911811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2425.98517377607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.437774778281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2425.99948705462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014313278551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.08951317774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090026123120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10174217389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012228996152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10516401116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003421837267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10538459602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220584870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10546254030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077944274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10560007886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137538561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10560556447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005485607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10559830719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007257273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10561201122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013704022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10561336256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001351342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10561341514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10561341704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10561341733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10561341750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.10561341732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000181</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">-2426.10561342</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">2.419697536031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.395795520667e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.981046457740e+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=      578528 IEndB=      578528 NGot=   939524096 MDV=   939147539</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939147539 LenY=   938962198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.09621616e+00 -4.39504406e-01 -1.30939842e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">16 16 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.018115907 0.010039843 0.029741248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024115608 0.006969626 -0.048294140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017097564 -0.049017321 -0.018163728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004350178 0.010779455 -0.032058113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029926160 -0.038525497 0.023278530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001976905 0.043566437 0.021695914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054006676 -0.000447885 0.004374870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026770671 0.033644572 -0.012329608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019557660 -0.025748608 -0.015586475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009598989 -0.016716628 0.005461025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015903003 0.001742907 -0.001022110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003603084 0.012874612 0.009016440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011907009 -0.004562707 -0.001953934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005591203 -0.004277665 0.005484799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011874675 -0.027255377 -0.029154915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040582110 -0.002419987 0.019042214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015435694 0.010197603 0.005574762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002853036 0.025943774 0.018332534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014089891 0.001842814 -0.010227548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002958243 -0.032278921 0.025773415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019496807 0.016420552 0.001660256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024807895 0.021846076 0.011389364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044689022 -0.010487472 0.018304699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013458983 -0.017780602 -0.027136110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032420947 0.015936766 -0.005575978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027053851 0.023819653 0.016860734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003160777 -0.021490771 -0.012631997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009474447 0.005381770 0.002605158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007273067 -0.015320934 0.010555428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009336861 -0.010593710 -0.007012834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005594042 0.000945424 -0.012217741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006219856 0.008927756 0.007647037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007272143 0.002723021 0.000225656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019868160 0.002050629 0.000305022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004265292 0.001368573 -0.012157039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006822368 0.008847374 0.006475159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001100553 0.011744339 -0.005355634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002986273 0.004304177 0.000385088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301610 0.005471409 0.008534152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001018977 0.007086505 -0.002702405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003596063 0.002319496 0.003436978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004223136 -0.006744988 -0.000343647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001117044 0.005219481 0.002628666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126685 -0.003875822 -0.004228518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011756798 -0.000820015 0.003785828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006455317 0.000787034 -0.003660067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001176669 0.005065244 0.006008963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006993604 -0.010746974 -0.006465669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000468543 -0.005641037 -0.004692061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005568975 -0.001994384 0.004792096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007626973 -0.003209280 -0.001913382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004751212 0.001431286 -0.000821129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002637079 -0.006665773 0.002684520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006940604 0.003326875 0.000443030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003633583 -0.005832309 -0.002021155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001631633 -0.002382926 0.006575711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002438277 0.001326408 -0.005863316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002833463 0.004981266 0.003124528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000364015 0.005904838 -0.002614570</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054006676</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015199305</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20397121174</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20400572806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034516314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20400446511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001262951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20400600901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001543905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20400608095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20400610490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20400610662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20400610686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20400610701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20400610698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-2426.20400611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.416613007915e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.371421889839e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.861887640933e+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=      578528 IEndB=      578528 NGot=   939524096 MDV=   939147539</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939147539 LenY=   938962198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="430">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430</array>
                     <array dataType="xsd:string" dictRef="x:label" size="430">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="430">-88.123362 -88.085808 -18.814590 -18.774776 -18.764832 -18.755395 -18.754805 -14.132075 -14.106622 -14.078038 -14.052223 -14.019136 -13.968506 -10.050964 -10.040566 -10.033047 -10.018856 -10.006147 -9.986006 -9.976901 -9.974291 -9.973463 -9.967562 -9.959085 -9.948888 -9.948260 -9.945636 -9.944545 -9.941484 -9.938565 -9.929349 -9.927890 -9.927374 -9.926944 -9.926757 -9.917526 -9.914290 -7.724256 -7.686678 -5.747658 -5.742021 -5.734090 -5.709429 -5.706416 -5.695168 -1.024988 -1.018004 -0.970474 -0.966252 -0.956186 -0.943498 -0.923609 -0.906460 -0.875343 -0.833635 -0.829551 -0.801503 -0.784000 -0.752705 -0.740494 -0.730480 -0.720711 -0.709717 -0.705430 -0.696153 -0.674530 -0.653931 -0.652147 -0.635519 -0.622973 -0.608518 -0.601083 -0.585852 -0.570230 -0.566200 -0.556992 -0.555730 -0.551897 -0.524567 -0.511853 -0.499791 -0.495873 -0.491368 -0.481030 -0.478774 -0.468321 -0.460807 -0.453921 -0.442435 -0.438232 -0.429086 -0.425720 -0.424555 -0.422524 -0.419992 -0.416190 -0.412081 -0.407821 -0.407412 -0.400946 -0.396602 -0.394464 -0.389144 -0.387371 -0.383088 -0.381868 -0.375793 -0.368086 -0.366307 -0.364345 -0.360722 -0.357631 -0.355644 -0.350389 -0.341199 -0.340290 -0.332646 -0.328354 -0.324476 -0.322351 -0.321022 -0.307510 -0.289348 -0.289104 -0.281294 -0.275554 -0.264280 -0.260429 -0.248171 -0.243708 -0.242573 -0.235152 -0.234792 -0.225367 -0.219925 -0.209703 -0.204884 -0.201386 -0.184770 -0.178413 -0.102812 -0.100966 -0.065994 -0.064940 -0.064045 -0.059574 -0.051961 -0.043819 -0.027954 -0.024692 -0.009526 0.005599 0.019590 0.027968 0.032829 0.043991 0.046002 0.050579 0.055682 0.065294 0.073597 0.075895 0.078233 0.080875 0.090894 0.091802 0.094742 0.108112 0.111614 0.112525 0.113806 0.115311 0.117980 0.125078 0.126991 0.130004 0.131544 0.134330 0.137078 0.140243 0.143437 0.146650 0.153759 0.157732 0.168256 0.169800 0.171747 0.173991 0.179793 0.180764 0.190735 0.193706 0.195688 0.199017 0.201812 0.204858 0.209035 0.212315 0.219974 0.223402 0.226403 0.227798 0.234832 0.243967 0.245793 0.251393 0.253107 0.254371 0.255711 0.261772 0.267309 0.269400 0.275202 0.277176 0.280567 0.284684 0.290123 0.299376 0.302566 0.305336 0.308272 0.313796 0.319677 0.323357 0.324030 0.326112 0.330613 0.331957 0.337281 0.340109 0.346511 0.347211 0.349579 0.350439 0.351608 0.355430 0.364841 0.366339 0.370941 0.374290 0.375193 0.376597 0.380558 0.385618 0.387766 0.391762 0.395822 0.401068 0.404122 0.404795 0.409159 0.413092 0.415337 0.421275 0.427609 0.434465 0.444001 0.446766 0.449327 0.453033 0.456870 0.464868 0.471408 0.475895 0.478694 0.483432 0.485871 0.492838 0.498466 0.504340 0.510017 0.513278 0.521856 0.525734 0.529506 0.538708 0.543610 0.552033 0.560218 0.568077 0.575727 0.581934 0.590646 0.593985 0.595582 0.600062 0.608490 0.609146 0.613179 0.618281 0.621932 0.632745 0.636408 0.651392 0.653699 0.662497 0.664433 0.669679 0.686088 0.688451 0.694757 0.701731 0.711786 0.713897 0.720881 0.722219 0.740415 0.742030 0.747329 0.754071 0.762899 0.779734 0.790313 0.793647 0.799383 0.804314 0.811169 0.813393 0.826698 0.834017 0.835466 0.840437 0.845724 0.859112 0.865178 0.877264 0.883382 0.897237 0.901459 0.911557 0.913811 0.923903 0.931909 0.935357 0.951101 0.955080 0.963181 0.971028 0.979483 0.981290 0.988813 1.000276 1.010710 1.014351 1.015505 1.035450 1.040264 1.045632 1.056432 1.058888 1.063790 1.071817 1.095748 1.110966 1.112928 1.118641 1.127159 1.155862 1.162967 1.172201 1.195611 1.202873 1.225314 1.234342 1.248030 1.256273 1.264912 1.279860 1.306976 1.313283 1.324497 1.342163 1.365650 1.395704 1.409174 1.453475 1.467556 1.488757 1.519510 1.575546 1.592106 1.659642 1.665287 1.686809 1.738540 5.118593 5.133976 5.144288 5.166228 5.250347 5.266659 7.389147 7.450066 22.276240 22.321973 22.328015 22.340968 22.379847 22.469879 22.489568 22.494189 22.506299 22.507420 22.516351 22.533254 22.535148 22.577511 22.583928 22.597438 22.620814 22.630265 22.644374 22.658076 22.691977 22.721294 22.729051 22.754151 31.370536 31.437874 31.460463 31.512302 31.526460 31.605067 41.446515 41.526652 41.529062 41.540575 41.552052 191.631309 191.701013</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="430">121.096048 121.096208 29.115728 29.116912 29.117239 29.116923 29.116698 22.046414 22.045654 22.045908 22.043730 22.044503 22.046421 15.956544 15.957859 15.957141 15.956873 15.955560 15.956654 15.954978 15.957134 15.957855 15.955387 15.955719 15.956298 15.956181 15.955283 15.956042 15.955418 15.956098 15.954892 15.955905 15.955526 15.954867 15.956307 15.953793 15.953641 18.392905 18.392889 17.452666 17.461240 17.472475 17.454152 17.458705 17.473857 2.498129 2.000507 2.480992 2.488571 2.629453 2.848003 1.867462 2.043820 2.139529 1.837770 2.057891 1.497768 1.598408 1.624577 1.735753 1.941704 1.667123 1.677507 1.700567 1.611193 1.833070 1.777492 1.735123 1.741631 1.759029 1.796678 1.558318 1.904829 1.509676 1.710515 1.783218 1.649960 1.538332 1.563031 1.663928 1.245952 1.615728 1.699839 1.130802 1.171177 1.366685 1.368887 1.452733 1.296061 1.520435 1.490438 1.431887 1.276996 1.702447 1.295661 1.593745 1.313818 1.305352 1.549374 1.595668 1.422920 1.228210 1.536478 1.479843 2.383380 1.608493 1.461158 2.228064 1.627414 1.386385 1.396397 1.595732 1.657285 1.850834 1.090063 2.139793 1.507901 1.518487 1.741807 1.593515 1.374191 1.877943 1.978763 1.456415 2.207014 1.949908 2.122453 1.149240 1.136489 1.254439 2.255821 2.354227 2.146927 2.278944 2.128848 2.325482 1.886850 1.896826 1.955444 1.671643 2.093213 2.104055 2.083921 1.448430 1.353051 1.687770 1.484301 2.255444 2.109130 2.415215 2.116521 2.181864 1.793049 2.146662 2.090130 1.641661 2.388750 1.552503 1.822680 1.646363 1.250759 1.436939 1.772516 1.486241 1.300603 1.559028 1.600268 1.625814 1.585292 1.410269 1.377948 1.353205 1.456664 1.263982 1.394528 1.296920 1.487629 1.780856 1.653985 1.408085 1.998218 1.511117 1.644826 1.362205 1.608585 1.438402 1.533574 1.719043 1.532564 1.814067 1.487187 1.663829 1.567870 1.374377 1.602679 1.560319 1.664582 1.297502 1.881712 1.608137 1.576907 1.337058 1.976961 1.545959 1.858479 1.799746 1.517326 1.395592 1.720170 1.544680 1.730968 1.285874 1.516066 1.562123 1.676637 1.679946 2.055989 1.830454 1.665879 1.447235 2.621874 2.112352 1.911787 1.765073 1.462609 1.881721 1.926455 2.125663 1.564916 2.019651 1.674491 1.767028 1.588625 1.904950 1.820889 1.785836 1.870587 1.625034 1.745411 1.818660 1.929852 1.976853 1.955222 1.651331 2.176019 1.862661 2.105075 1.819636 1.772254 2.141556 1.985135 2.048046 1.865096 2.217797 2.220439 2.089220 2.011920 1.981184 2.867989 2.171485 2.054760 2.741787 1.946399 2.283020 2.472167 2.375446 2.189984 2.195208 2.505686 1.896706 2.289895 2.889655 2.693046 2.515680 2.259496 2.651729 2.546020 2.356015 2.852266 2.389772 2.445400 2.205227 2.101675 2.736902 2.424391 2.492540 2.578827 3.069400 2.547975 2.168780 2.466837 2.462368 2.210518 2.032482 2.547233 2.396694 2.317241 2.358053 2.465214 2.499799 2.410816 2.453023 2.448663 2.407177 2.564025 2.133643 2.557600 2.508801 2.512365 2.502649 2.346662 2.506400 2.642633 2.713458 2.596453 2.570954 2.593419 2.784923 2.673955 2.860553 2.645026 2.698643 2.723792 2.752953 2.885703 2.658209 2.818396 2.909962 2.669317 2.859178 2.801939 2.765399 2.815774 2.804077 2.927563 2.876453 2.864914 2.926634 2.916431 2.891416 2.823426 2.932905 2.674531 2.964785 2.884888 2.879863 2.815179 2.927373 2.954735 2.909964 2.766507 2.861589 3.119017 2.839160 2.798552 2.677810 2.878849 2.557445 2.948739 2.752708 2.923990 2.959025 2.813118 2.707111 3.030531 3.157593 3.252531 2.836975 2.950316 2.971146 2.847372 2.960630 3.035870 3.087186 3.768685 4.068711 2.910517 3.708677 4.062794 4.794815 4.128606 5.133350 5.024611 5.144943 5.247269 13.847537 13.871109 13.856040 13.875903 13.872051 13.865207 29.730610 29.761943 57.408776 57.412035 57.411347 57.405984 57.403279 57.410444 57.401233 57.391924 57.410345 57.383397 57.394651 57.402546 57.405411 57.401919 57.399969 57.391221 57.396979 57.386935 57.386318 57.396101 57.402018 57.390067 57.395203 57.381628 80.092324 80.052232 80.072838 80.073239 80.071766 80.065989 105.855221 105.844797 105.844491 105.844321 105.840720 495.184415 495.275560</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.416613007915D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT51740.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  2 21:21:16 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="430">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="430">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C 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>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                  <atom elementType="C"
                        id="a22"
                        x3="-3.55918484"
                        y3="-1.43712584"
                        z3="0.30031863"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.82563877"
                        y3="-1.37390307"
                        z3="-0.43151033"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.41127173"
                        y3="-0.39409358"
                        z3="1.3288784"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.78898374"
                        y3="-0.43648779"
                        z3="-0.14569233"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.41421174"
                        y3="0.52021528"
                        z3="1.57463845"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.73084971"
                        y3="0.49662414"
                        z3="-0.18189995"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.70591751"
                        y3="1.46572058"
                        z3="1.19326258"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.1687574"
                        y3="2.3167878"
                        z3="0.01343382"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.95450899"
                        y3="1.36687511"
                        z3="-2.25747637"/>
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                        id="a31"
                        x3="-8.55187929"
                        y3="2.52884057"
                        z3="-0.20213952"/>
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                        id="a32"
                        x3="-6.23085003"
                        y3="2.93882333"
                        z3="-0.84877208"/>
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                        id="a33"
                        x3="6.00034516"
                        y3="1.53786225"
                        z3="1.97316641"/>
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                        id="a34"
                        x3="6.87333726"
                        y3="2.62835562"
                        z3="1.31679573"/>
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                        id="a35"
                        x3="-8.99506184"
                        y3="3.35961124"
                        z3="-1.25679151"/>
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                        id="a36"
                        x3="-6.67185407"
                        y3="3.76460918"
                        z3="-1.90508588"/>
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                        id="a37"
                        x3="-8.05542228"
                        y3="3.98021023"
                        z3="-2.11056555"/>
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                        id="a38"
                        x3="-0.40096713"
                        y3="-0.93112419"
                        z3="-0.55459758"/>
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                        id="a39"
                        x3="-1.6020517"
                        y3="-2.448217"
                        z3="1.84843465"/>
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                        id="a40"
                        x3="2.11433223"
                        y3="0.16801043"
                        z3="-0.09882837"/>
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                        x3="2.98781268"
                        y3="-0.07502626"
                        z3="1.43428726"/>
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                        id="a42"
                        x3="4.6352671"
                        y3="-2.96986383"
                        z3="-0.08393605"/>
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                        x3="4.7455459"
                        y3="-1.56857685"
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                        y3="-2.11171118"
                        z3="-1.22010427"/>
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                        id="a45"
                        x3="-2.48934593"
                        y3="-0.3122876"
                        z3="1.91200326"/>
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                        id="a46"
                        x3="-6.73599887"
                        y3="-0.38063493"
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                        id="a47"
                        x3="-4.31606703"
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                        x3="1.84283102"
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                        x3="-7.56568138"
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                        x3="-6.33129529"
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                        x3="7.63656969"
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                        z3="-0.56741972"/>
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                        y3="0.39649896"
                        z3="-2.69624705"/>
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                        y3="1.48286634"
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                        id="a54"
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                        y3="2.17254245"
                        z3="-2.82067768"/>
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                        x3="-9.28579592"
                        y3="2.04461967"
                        z3="0.45459408"/>
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                        id="a56"
                        x3="-5.15821332"
                        y3="2.76745096"
                        z3="-0.69910067"/>
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                        id="a57"
                        x3="-10.06774175"
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                        z3="-1.41428326"/>
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                        id="a58"
                        x3="-5.93972418"
                        y3="4.23917653"
                        z3="-2.56763445"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-8.39641287"
                        y3="4.62129886"
                        z3="-2.93078854"/>
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">516.4239999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H22N6O5S2/c1-28-24(26-19(31)20(32)27-28)37-13-15-12-36-22-17(21(33)30(22)18(15)23(34)35)25-16-7-9-29(10-8-16)11-14-5-3-2-4-6-14/h2-10,17,22,27,34H,11-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,37,35,36,31,32,23,24,25,26,28,19,20,29,18,22,15,17,33,34,16,14,21,27,9,12,13,11,10,8,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.2,26.2,31.1,32.1,33.1,35.1/rA:59SSO1OO1O1O1NN2NNN2NCCC3C3C3CCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s4s5s17;s9;s22;s22;s10s23;s10s24;s2s11s12;s10;s28;s11;s29;s29;s6s12;s7s13s33;s31;s32;s35s36;s14;s15;s19;s19;s20;s20;s23;s24;s25;s26;s4;s28;s28;s13;s30;s30;s30;s31;s32;s35;s36;s37;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000128485</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jul-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H22N6O5S2)]</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="0.60851"
                        y3="-0.5887"
                        z3="1.69787"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.98279"
                        y3="-0.81721"
                        z3="-1.2276"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.59243"
                        y3="-4.9298"
                        z3="0.46887"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.55246"
                        y3="-4.73802"
                        z3="-1.58308"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.50818"
                        y3="-4.80008"
                        z3="-0.33458"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.78028"
                        y3="1.55808"
                        z3="3.20729"/>
                  <atom elementType="O"
                        id="a7"
                        x3="7.38525"
                        y3="3.61683"
                        z3="1.89737"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.53488"
                        y3="-2.80295"
                        z3="0.01757"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.68787"
                        y3="-2.39506"
                        z3="-0.02586"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.60974"
                        y3="0.52079"
                        z3="0.86201"/>
                  <atom elementType="N"
                        id="a11"
                        x3="6.55655"
                        y3="1.37903"
                        z3="-0.84163"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.46384"
                        y3="0.55638"
                        z3="1.11344"/>
                  <atom elementType="N"
                        id="a13"
                        x3="7.07095"
                        y3="2.44655"
                        z3="-0.06445"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.23441"
                        y3="-1.57729"
                        z3="0.32086"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.45938"
                        y3="-2.48545"
                        z3="0.7440"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.53192"
                        y3="-3.69637"
                        z3="0.39719"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.93025"
                        y3="-2.91806"
                        z3="-0.09659"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.76884"
                        y3="-1.87226"
                        z3="0.2554"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.25253"
                        y3="-0.52887"
                        z3="0.74831"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2620"
                        y3="-1.9680"
                        z3="0.16052"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.43344"
                        y3="-4.22504"
                        z3="-0.63451"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.55919"
                        y3="-1.43713"
                        z3="0.30032"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.82564"
                        y3="-1.3739"
                        z3="-0.43151"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.41127"
                        y3="-0.39409"
                        z3="1.32888"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.78898"
                        y3="-0.43649"
                        z3="-0.14569"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.41421"
                        y3="0.52022"
                        z3="1.57464"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.73085"
                        y3="0.49662"
                        z3="-0.1819"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.70592"
                        y3="1.46572"
                        z3="1.19326"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.16876"
                        y3="2.31679"
                        z3="0.01343"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.95451"
                        y3="1.36688"
                        z3="-2.25748"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.55188"
                        y3="2.52884"
                        z3="-0.20214"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.23085"
                        y3="2.93882"
                        z3="-0.84877"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.00035"
                        y3="1.53786"
                        z3="1.97317"/>
                  <atom elementType="C"
                        id="a34"
                        x3="6.87334"
                        y3="2.62836"
                        z3="1.3168"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-8.99506"
                        y3="3.35961"
                        z3="-1.25679"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-6.67185"
                        y3="3.76461"
                        z3="-1.90509"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-8.05542"
                        y3="3.98021"
                        z3="-2.11057"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.40097"
                        y3="-0.93112"
                        z3="-0.5546"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.60205"
                        y3="-2.44822"
                        z3="1.84844"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.11433"
                        y3="0.16801"
                        z3="-0.09883"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.98781"
                        y3="-0.07503"
                        z3="1.43429"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.63527"
                        y3="-2.96986"
                        z3="-0.08394"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.74555"
                        y3="-1.56858"
                        z3="1.07046"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.99355"
                        y3="-2.11171"
                        z3="-1.2201"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.48935"
                        y3="-0.31229"
                        z3="1.9120"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.7360"
                        y3="-0.38064"
                        z3="-0.68817"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.31607"
                        y3="1.2955"
                        z3="2.3407"/>
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                        id="a48"
                        x3="1.84283"
                        y3="-5.65292"
                        z3="-1.84509"/>
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                        id="a49"
                        x3="-7.56568"
                        y3="0.90043"
                        z3="1.6029"/>
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                        id="a50"
                        x3="-6.33129"
                        y3="2.11727"
                        z3="2.00468"/>
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                        id="a51"
                        x3="7.63657"
                        y3="3.13676"
                        z3="-0.56742"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.67816"
                        y3="0.3965"
                        z3="-2.69625"/>
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                        id="a53"
                        x3="8.05064"
                        y3="1.48287"
                        z3="-2.33698"/>
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                        id="a54"
                        x3="6.44877"
                        y3="2.17254"
                        z3="-2.82068"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.2858"
                        y3="2.04462"
                        z3="0.45459"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.15821"
                        y3="2.76745"
                        z3="-0.6991"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-10.06774"
                        y3="3.51651"
                        z3="-1.41428"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.93972"
                        y3="4.23918"
                        z3="-2.56763"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-8.39641"
                        y3="4.6213"
                        z3="-2.93079"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
               </bondArray>
               <formula concise="C 24 H 22 N 6 O 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">516.4239999999996</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/C24H22N6O5S2/c1-28-24(26-19(31)20(32)27-28)37-13-15-12-36-22-17(21(33)30(22)18(15)23(34)35)25-16-7-9-29(10-8-16)11-14-5-3-2-4-6-14/h2-10,17,22,27,34H,11-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,37,35,36,31,32,23,24,25,26,28,19,20,29,18,22,15,17,33,34,16,14,21,27,9,12,13,11,10,8,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.2,26.2,31.1,32.1,33.1,35.1/rA:59SSO1OO1O1O1NN2NNN2NCCC3C3C3CCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s4s5s17;s9;s22;s22;s10s23;s10s24;s2s11s12;s10;s28;s11;s29;s29;s6s12;s7s13s33;s31;s32;s35s36;s14;s15;s19;s19;s20;s20;s23;s24;s25;s26;s4;s28;s28;s13;s30;s30;s30;s31;s32;s35;s36;s37;/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-15447.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=000128485-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000128485</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="59">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="59">0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000167 0.000045 0.084003 0.022476</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.638097e-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">4009.5143275426</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">430</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1000</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">430</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">140</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C24H22N6O5S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.501863"
                                 y3="0.269208"
                                 z3="-1.553686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.755889"
                                 y3="0.142392"
                                 z3="1.549882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.286543"
                                 y3="4.749767"
                                 z3="-0.504491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.742976"
                                 y3="4.406197"
                                 z3="1.642789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.742691"
                                 y3="4.224172"
                                 z3="0.478545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.476823"
                                 y3="-2.449477"
                                 z3="-2.775471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.804154"
                                 y3="-4.618035"
                                 z3="-1.338171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.593254"
                                 y3="2.534146"
                                 z3="0.056729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.653632"
                                 y3="2.462961"
                                 z3="-0.027067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.826677"
                                 y3="-0.163568"
                                 z3="-0.954926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="6.105468"
                                 y3="-2.216305"
                                 z3="1.296242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.183621"
                                 y3="-1.351016"
                                 z3="-0.727261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.535984"
                                 y3="-3.356628"
                                 z3="0.573371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.287286"
                                 y3="1.385047"
                                 z3="-0.243676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.392704"
                                 y3="2.400202"
                                 z3="-0.745513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.358263"
                                 y3="3.519781"
                                 z3="-0.394403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.987344"
                                 y3="2.508286"
                                 z3="0.227577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.725331"
                                 y3="1.370293"
                                 z3="-0.057324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.091432"
                                 y3="0.071685"
                                 z3="-0.532741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.215333"
                                 y3="1.314419"
                                 z3="0.099058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.602606"
                                 y3="3.773556"
                                 z3="0.748438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.606647"
                                 y3="1.589776"
                                 z3="-0.362513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.900941"
                                 y3="1.682191"
                                 z3="0.315528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.527726"
                                 y3="0.503247"
                                 z3="-1.352944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.94487"
                                 y3="0.840253"
                                 z3="0.015818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.610183"
                                 y3="-0.310292"
                                 z3="-1.615031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.403548"
                                 y3="-1.275891"
                                 z3="0.576107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.00158"
                                 y3="-1.000776"
                                 z3="-1.305522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.597569"
                                 y3="-1.75957"
                                 z3="-0.122492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.445732"
                                 y3="-2.19799"
                                 z3="2.726986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-9.002773"
                                 y3="-1.820316"
                                 z3="0.039292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.764993"
                                 y3="-2.445971"
                                 z3="0.79711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.6484"
                                 y3="-2.410853"
                                 z3="-1.534112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.375685"
                                 y3="-3.563122"
                                 z3="-0.809234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.572114"
                                 y3="-2.565147"
                                 z3="1.097573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-7.331714"
                                 y3="-3.186018"
                                 z3="1.856999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-8.73733"
                                 y3="-3.250582"
                                 z3="2.008787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.555287"
                                 y3="0.789167"
                                 z3="0.642219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.494332"
                                 y3="2.341007"
                                 z3="-1.853524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.847434"
                                 y3="-0.578485"
                                 z3="0.327565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.801985"
                                 y3="-0.478351"
                                 z3="-1.172863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.681286"
                                 y3="2.279988"
                                 z3="0.330131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.690361"
                                 y3="0.8370"
                                 z3="-0.777163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.022084"
                                 y3="2.459343"
                                 z3="1.074339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.596893"
                                 y3="0.307215"
                                 z3="-1.893125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.91341"
                                 y3="0.900673"
                                 z3="0.518336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.563185"
                                 y3="-1.116746"
                                 z3="-2.353258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.116759"
                                 y3="5.294467"
                                 z3="1.890347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.780485"
                                 y3="-0.363724"
                                 z3="-1.768149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.665091"
                                 y3="-1.714288"
                                 z3="-2.080719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.00581"
                                 y3="-4.084356"
                                 z3="1.12015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.255106"
                                 y3="-1.190139"
                                 z3="3.125001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.519677"
                                 y3="-2.423845"
                                 z3="2.857041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.836454"
                                 y3="-2.927836"
                                 z3="3.291053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.655248"
                                 y3="-1.285113"
                                 z3="-0.662305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.675205"
                                 y3="-2.391396"
                                 z3="0.688929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.660743"
                                 y3="-2.605064"
                                 z3="1.21314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.680238"
                                 y3="-3.711246"
                                 z3="2.564045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-9.175935"
                                 y3="-3.825245"
                                 z3="2.831845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a51" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                           <bond atomRefs2="a37 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 22 N 6 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">516.4239999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N6O5S2/c1-28-24(26-19(31)20(32)27-28)37-13-15-12-36-22-17(21(33)30(22)18(15)23(34)35)25-16-7-9-29(10-8-16)11-14-5-3-2-4-6-14/h2-10,17,22,27,34H,11-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,37,35,36,31,32,23,24,25,26,28,19,20,29,18,22,15,17,33,34,16,14,21,27,9,12,13,11,10,8,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.2,26.2,31.1,32.1,33.1,35.1/rA:59SSO1OO1O1O1NN2NNN2NCCC3C3C3CCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s4s5s17;s9;s22;s22;s10s23;s10s24;s2s11s12;s10;s28;s11;s29;s29;s6s12;s7s13s33;s31;s32;s35s36;s14;s15;s19;s19;s20;s20;s23;s24;s25;s26;s4;s28;s28;s13;s30;s30;s30;s31;s32;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1213446 0.0339119 0.0289907</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= 37675 NPrTT= 192112 LenC2= 23945 LenP2D= 69244.</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= 430 RedAO= T EigKep= 9.60D-04 NBF= 430</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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= 376 376 376 376 376 MxSgAt= 59 MxSgA2= 59.</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">-2425.37137384814</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2422.22964905647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.141724791669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2424.47210029665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.242451240170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.02218318594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.550082889297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2425.98315610403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039027081915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2425.95133308706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031823016971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.19633427497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245001187916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20112105624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004786781265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20308020162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001959145382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20358019172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000499990106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20367170468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091512952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20368106680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009362121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20402950471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348437908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20403885137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009346669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20403294720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005904171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20403980071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006853510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20404004049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20404005172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20404005275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20404005280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2426.20404005292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</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">-2426.20404005</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.416612745590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.371421798989e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.861886876700e+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=      579232 IEndB=      579232 NGot=   939524096 MDV=   939146835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939146835 LenY=   938961494</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 939523072 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 500000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 4.06D-14 1.00D-09 XBig12= 9.85D+02 1.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 4.06D-14 1.00D-09 XBig12= 4.68D+02 3.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 4.06D-14 1.00D-09 XBig12= 2.56D+00 1.70D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 4.06D-14 1.00D-09 XBig12= 2.33D-03 4.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 4 Test12= 4.06D-14 1.00D-09 XBig12= 8.71D-07 5.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 5 Test12= 4.06D-14 1.00D-09 XBig12= 9.13D-11 8.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.06D-14 1.00D-09 XBig12= 1.82D-14 2.15D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 898 with 180 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 396.05 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">510.612 -23.830 381.424 5.408 14.450 296.108</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">816.126 -40.175 752.260 27.912 72.082 678.137</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">PT14464.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  2 22:21:57 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="140">-88.12334 -88.08583 -18.81459 -18.77479 -18.76484 -18.75539 -18.75480 -14.13207 -14.10662 -14.07805 -14.05223 -14.01914 -13.96853 -10.05098 -10.04057 -10.03305 -10.01885 -10.00615 -9.98600 -9.97692 -9.97430 -9.97347 -9.96757 -9.95910 -9.94889 -9.94828 -9.94562 -9.94455 -9.94148 -9.93857 -9.92935 -9.92789 -9.92737 -9.92695 -9.92676 -9.91754 -9.91430 -7.72424 -7.68669 -5.74764 -5.74201 -5.73408 -5.70944 -5.70643 -5.69519 -1.02499 -1.01800 -0.97047 -0.96625 -0.95619 -0.94351 -0.92362 -0.90646 -0.87534 -0.83365 -0.82955 -0.80151 -0.78400 -0.75271 -0.74050 -0.73048 -0.72072 -0.70971 -0.70543 -0.69615 -0.67453 -0.65393 -0.65215 -0.63553 -0.62298 -0.60852 -0.60109 -0.58585 -0.57023 -0.56620 -0.55700 -0.55573 -0.55190 -0.52457 -0.51185 -0.49979 -0.49588 -0.49137 -0.48103 -0.47877 -0.46833 -0.46081 -0.45393 -0.44244 -0.43824 -0.42909 -0.42572 -0.42455 -0.42253 -0.41999 -0.41619 -0.41209 -0.40782 -0.40742 -0.40095 -0.39661 -0.39446 -0.38915 -0.38737 -0.38309 -0.38187 -0.37580 -0.36809 -0.36631 -0.36435 -0.36073 -0.35763 -0.35565 -0.35039 -0.34120 -0.34029 -0.33265 -0.32836 -0.32447 -0.32235 -0.32102 -0.30751 -0.28935 -0.28911 -0.28130 -0.27556 -0.26428 -0.26044 -0.24817 -0.24371 -0.24257 -0.23515 -0.23479 -0.22537 -0.21992 -0.20970 -0.20489 -0.20141 -0.18478 -0.17843</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="290">-0.10281 -0.10097 -0.06599 -0.06495 -0.06405 -0.05958 -0.05197 -0.04382 -0.02796 -0.02470 -0.00954 0.00559 0.01959 0.02796 0.03282 0.04398 0.04600 0.05057 0.05568 0.06528 0.07359 0.07589 0.07821 0.08087 0.09089 0.09178 0.09473 0.10810 0.11159 0.11252 0.11380 0.11530 0.11797 0.12507 0.12698 0.12998 0.13153 0.13431 0.13706 0.14023 0.14343 0.14664 0.15375 0.15771 0.16825 0.16978 0.17174 0.17399 0.17975 0.18076 0.19071 0.19369 0.19568 0.19901 0.20180 0.20484 0.20903 0.21230 0.21996 0.22339 0.22639 0.22778 0.23480 0.24396 0.24579 0.25139 0.25309 0.25437 0.25571 0.26176 0.26727 0.26942 0.27521 0.27717 0.28055 0.28467 0.29010 0.29936 0.30252 0.30533 0.30825 0.31378 0.31964 0.32332 0.32400 0.32610 0.33060 0.33195 0.33726 0.34009 0.34653 0.34722 0.34957 0.35043 0.35160 0.35541 0.36483 0.36633 0.37093 0.37430 0.37519 0.37656 0.38055 0.38559 0.38774 0.39175 0.39581 0.40106 0.40412 0.40477 0.40916 0.41309 0.41533 0.42126 0.42760 0.43445 0.44399 0.44676 0.44933 0.45304 0.45687 0.46487 0.47138 0.47589 0.47870 0.48341 0.48585 0.49284 0.49846 0.50436 0.51000 0.51327 0.52185 0.52572 0.52950 0.53871 0.54361 0.55205 0.56021 0.56807 0.57573 0.58191 0.59064 0.59398 0.59559 0.60007 0.60848 0.60913 0.61317 0.61827 0.62194 0.63275 0.63636 0.65136 0.65370 0.66250 0.66441 0.66970 0.68608 0.68845 0.69474 0.70174 0.71178 0.71389 0.72090 0.72219 0.74040 0.74203 0.74733 0.75406 0.76292 0.77973 0.79031 0.79365 0.79937 0.80431 0.81115 0.81340 0.82671 0.83403 0.83547 0.84043 0.84572 0.85910 0.86517 0.87728 0.88339 0.89724 0.90145 0.91156 0.91379 0.92392 0.93189 0.93536 0.95110 0.95506 0.96316 0.97101 0.97946 0.98127 0.98883 1.00027 1.01069 1.01432 1.01549 1.03544 1.04026 1.04560 1.05644 1.05887 1.06381 1.07180 1.09573 1.11096 1.11293 1.11865 1.12717 1.15586 1.16297 1.17221 1.19559 1.20288 1.22531 1.23434 1.24802 1.25625 1.26490 1.27985 1.30697 1.31327 1.32447 1.34217 1.36563 1.39570 1.40912 1.45348 1.46754 1.48873 1.51947 1.57555 1.59210 1.65964 1.66530 1.68682 1.73852 5.11860 5.13398 5.14429 5.16623 5.25037 5.26666 7.38915 7.45008 22.27624 22.32197 22.32801 22.34096 22.37985 22.46988 22.48956 22.49419 22.50630 22.50742 22.51634 22.53324 22.53515 22.57749 22.58393 22.59744 22.62081 22.63027 22.64437 22.65808 22.69196 22.72128 22.72904 22.75415 31.37053 31.43787 31.46045 31.51230 31.52646 31.60505 41.44651 41.52665 41.52906 41.54058 41.55205 191.63130 191.70102</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C 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="59">0.203403 0.165248 -0.162500 -0.388987 -0.246215 -0.161661 -0.207942 -0.173821 -0.073345 -0.125860 -0.019149 -0.016882 -0.346856 -0.482124 -0.302460 0.145732 0.172574 0.438050 -0.808810 -0.853946 0.116505 0.132584 -0.334138 -0.292250 -0.112263 -0.183174 -0.106530 -0.526577 0.488658 -0.633590 -0.441973 -0.357788 -0.039370 0.148564 -0.213809 -0.224582 -0.238291 0.323705 0.258152 0.277320 0.325268 0.352060 0.344046 0.257674 0.250993 0.259060 0.238361 0.389938 0.245842 0.224301 0.346785 0.275601 0.249240 0.259929 0.235602 0.248575 0.233052 0.232792 0.235285</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.203403 0.165248 -0.162500 0.000950 -0.246215 -0.161661 -0.207942 -0.173821 -0.073345 -0.125860 -0.019149 -0.016882 -0.000071 -0.158419 -0.044308 0.145732 0.172574 0.438050 -0.206222 -0.157841 0.116505 0.132584 -0.076464 -0.041258 0.146797 0.055188 -0.106530 -0.056434 0.488658 0.151179 -0.206372 -0.109213 -0.039370 0.148564 0.019243 0.008209 -0.003007</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">-2.44750045e+00 -2.28600376e+00 3.37706242e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.10612297e+02 -2.38300757e+01 3.81424066e+02 5.40818414e+00 1.44500752e+01 2.96107522e+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">-6.0843 -2.1723 -0.0018 -0.0016 -0.0008 3.5450 6.9500 12.3831 17.8509</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        y3="3.764609"
                        z3="-1.905086"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-8.055422"
                        y3="3.98021"
                        z3="-2.110566"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.400967"
                        y3="-0.931124"
                        z3="-0.554598"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.602052"
                        y3="-2.448217"
                        z3="1.848435"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.114332"
                        y3="0.16801"
                        z3="-0.098828"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.987813"
                        y3="-0.075026"
                        z3="1.434287"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.635267"
                        y3="-2.969864"
                        z3="-0.083936"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.745546"
                        y3="-1.568577"
                        z3="1.070459"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.993549"
                        y3="-2.111711"
                        z3="-1.220104"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.489346"
                        y3="-0.312288"
                        z3="1.912003"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.735999"
                        y3="-0.380635"
                        z3="-0.688174"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.316067"
                        y3="1.295504"
                        z3="2.3407"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.842831"
                        y3="-5.652923"
                        z3="-1.845088"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.565681"
                        y3="0.900429"
                        z3="1.602903"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.331295"
                        y3="2.117266"
                        z3="2.004681"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.63657"
                        y3="3.136758"
                        z3="-0.56742"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.678162"
                        y3="0.396499"
                        z3="-2.696247"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.050643"
                        y3="1.482866"
                        z3="-2.336976"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.448772"
                        y3="2.172542"
                        z3="-2.820678"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.285796"
                        y3="2.04462"
                        z3="0.454594"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.158213"
                        y3="2.767451"
                        z3="-0.699101"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-10.067742"
                        y3="3.516505"
                        z3="-1.414283"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.939724"
                        y3="4.239177"
                        z3="-2.567634"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-8.396413"
                        y3="4.621299"
                        z3="-2.930789"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">516.4239999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H22N6O5S2/c1-28-24(26-19(31)20(32)27-28)37-13-15-12-36-22-17(21(33)30(22)18(15)23(34)35)25-16-7-9-29(10-8-16)11-14-5-3-2-4-6-14/h2-10,17,22,27,34H,11-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,37,35,36,31,32,23,24,25,26,28,19,20,29,18,22,15,17,33,34,16,14,21,27,9,12,13,11,10,8,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.3,24.3,25.2,26.2,31.1,32.1,33.1,35.1/rA:59SSO1OO1O1O1NN2NNN2NCCC3C3C3CCC3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s1s8;s9s14;s3s8s15;s8;s17;s1s18;s2s18;s4s5s17;s9;s22;s22;s10s23;s10s24;s2s11s12;s10;s28;s11;s29;s29;s6s12;s7s13s33;s31;s32;s35s36;s14;s15;s19;s19;s20;s20;s23;s24;s25;s26;s4;s28;s28;s13;s30;s30;s30;s31;s32;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
