<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000097198</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jun-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="P"
                        id="a1"
                        x3="0.8811"
                        y3="1.3431"
                        z3="-1.6017"/>
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                        id="a2"
                        x3="0.7591"
                        y3="1.4418"
                        z3="-3.0959"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.5063"
                        y3="-0.1501"
                        z3="-1.9197"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.8501"
                        y3="-0.9608"
                        z3="-2.6689"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.1096"
                        y3="1.8073"
                        z3="-1.6946"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.4396"
                        y3="1.6796"
                        z3="-0.9851"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.4924"
                        y3="-0.1877"
                        z3="-0.9432"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.1051"
                        y3="2.4213"
                        z3="-0.7180"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.6678"
                        y3="1.3322"
                        z3="-0.5639"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.5155"
                        y3="-2.2406"
                        z3="-0.7644"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.0458"
                        y3="3.4508"
                        z3="-0.0566"/>
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                        id="a12"
                        x3="5.8249"
                        y3="0.6182"
                        z3="-0.6706"/>
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                        x3="-1.3310"
                        y3="-3.2356"
                        z3="-1.2178"/>
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                        x3="-3.3945"
                        y3="3.6490"
                        z3="-0.1130"/>
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                        x3="3.5436"
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                        z3="-1.2303"/>
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                        x3="-0.3292"
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                        z3="-0.8929"/>
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                        x3="6.4186"
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                        x3="-2.4655"
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                        z3="-0.4743"/>
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                        x3="-4.2351"
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                        x3="-3.1848"
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                        z3="-0.7979"/>
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                        x3="-5.6082"
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                        z3="1.6999"/>
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                        x3="-2.8762"
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                        y3="-5.0826"
                        z3="-0.0578"/>
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                        x3="-6.4455"
                        y3="2.1177"
                        z3="1.3025"/>
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                        y3="-0.3824"
                        z3="2.8519"/>
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                        x3="-4.0063"
                        y3="-3.1292"
                        z3="1.3299"/>
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                        id="a32"
                        x3="-4.5370"
                        y3="1.4376"
                        z3="2.6185"/>
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                        x3="7.6006"
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                        z3="2.7902"/>
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                        x3="-4.7256"
                        y3="-4.2796"
                        z3="1.0061"/>
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                        x3="-5.9101"
                        y3="1.4041"
                        z3="2.3745"/>
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                        x3="2.5795"
                        y3="2.5005"
                        z3="-0.4033"/>
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                        x3="0.8688"
                        y3="-0.4355"
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                        y3="3.0362"
                        z3="-0.0286"/>
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                        x3="4.7095"
                        y3="2.2039"
                        z3="-0.0478"/>
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                        id="a40"
                        x3="-0.0395"
                        y3="-2.4000"
                        z3="0.1165"/>
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                        x3="-1.5239"
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                        z3="0.5854"/>
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                        id="a42"
                        x3="6.3364"
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                        z3="-1.5420"/>
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                        z3="-1.9424"/>
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                        id="a44"
                        x3="-3.7658"
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                        z3="-0.9171"/>
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                        id="a45"
                        x3="8.2408"
                        y3="-0.4959"
                        z3="-0.5155"/>
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                        id="a46"
                        x3="-2.8751"
                        y3="-5.3692"
                        z3="-1.6248"/>
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                        x3="-6.0378"
                        y3="3.4165"
                        z3="-0.3582"/>
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                        z3="1.7911"/>
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                        x3="-2.6375"
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                        z3="2.0197"/>
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                        id="a51"
                        x3="9.2810"
                        y3="-1.4128"
                        z3="1.5286"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.8753"
                        y3="-5.9781"
                        z3="-0.3100"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.5145"
                        y3="2.0913"
                        z3="1.1126"/>
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                        id="a54"
                        x3="5.7889"
                        y3="-0.3542"
                        z3="3.7970"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.3282"
                        y3="-2.5026"
                        z3="2.1567"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.1207"
                        y3="0.8827"
                        z3="3.4542"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.0605"
                        y3="-1.3444"
                        z3="3.6871"/>
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                        id="a58"
                        x3="-5.6060"
                        y3="-4.5495"
                        z3="1.5820"/>
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                        id="a59"
                        x3="-6.5620"
                        y3="0.8221"
                        z3="3.0194"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <formula concise="C 21 H 24 N 9 O 4 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">473.2563609999997</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/C21H24N9O4P/c31-19(25-22-16-10-4-1-5-11-16)28-35(34,29-20(32)26-23-17-12-6-2-7-13-17)30-21(33)27-24-18-14-8-3-9-15-18/h1-15,22-30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,27,30,28,31,29,32,21,24,22,25,23,26,18,19,20,15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,31.1,32.1,33.1,34.1,35.4/rA:59P4O1O1O1O1NNNNNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s13;s14;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s30;s28s31;s29s32;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-22222.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=000097198.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">000097198</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">31 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 0 0 0 0 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 1 1 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 6 7 8 15 16 17 15 36 16 37 17 38 12 15 39 13 16 40 14 17 41 18 42 19 43 20 44 21 24 22 25 23 26 27 45 28 46 29 47 30 48 31 49 32 50 33 51 34 52 35 53 33 54 34 55 35 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.5024 1.7095 1.7112 1.7076 1.2305 1.2303 1.2305 1.3917 1.0158 1.3927 1.0159 1.3908 1.0157 1.3638 1.3867 1.0139 1.3641 1.3874 1.0139 1.3644 1.3865 1.0136 1.4004 1.0116 1.4007 1.0116 1.4001 1.0119 1.395 1.3949 1.3948 1.395 1.395 1.3949 1.3949 1.087 1.3948 1.087 1.3948 1.087 1.3949 1.0865 1.3949 1.0867 1.3949 1.0866 1.3947 1.0861 1.3948 1.0861 1.3947 1.0861 1.3949 1.0861 1.3949 1.0862 1.395 1.0861 1.0861 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">2 2 2 6 6 7 1 1 15 1 1 16 1 1 17 12 12 15 13 13 16 14 14 17 9 9 18 10 10 19 11 11 20 3 3 6 4 4 7 5 5 8 12 12 21 13 13 22 14 14 23 18 18 27 19 19 28 20 20 29 18 18 30 19 19 31 20 20 32 21 21 33 22 22 34 23 23 35 24 24 33 25 25 34 26 26 35 27 27 30 28 28 31 29 29 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">6 7 8 7 8 8 15 36 36 16 37 37 17 38 38 15 39 39 16 40 40 17 41 41 18 42 42 19 43 43 20 44 44 6 9 9 7 10 10 8 11 11 21 24 24 22 25 25 23 26 26 27 45 45 28 46 46 29 47 47 30 48 48 31 49 49 32 50 50 33 51 51 34 52 52 35 53 53 33 54 54 34 55 55 35 56 56 30 57 57 31 58 58 32 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">114.8231 115.0271 115.2325 104.1454 102.449 103.5629 123.0205 119.4195 117.5568 124.2761 118.6163 117.1015 122.8353 119.5617 117.6025 118.3693 117.0672 124.4346 118.3785 117.0515 124.4503 118.4414 116.8224 124.7158 119.3138 118.1105 120.9982 119.3215 117.993 120.8636 119.4132 117.7645 120.699 123.8554 124.7927 111.3186 124.1664 124.6009 111.2034 123.7203 124.8862 111.3932 120.0078 119.9899 120.0023 120.0148 119.9846 120.0006 120.0116 119.9973 119.9911 119.9956 120.7016 119.3027 120.0056 120.7002 119.2942 120.0008 120.7016 119.2976 119.9909 122.4074 117.6001 119.9872 122.3933 117.6173 120.0049 122.2885 117.7042 120.0066 120.0065 119.9869 119.9976 120.0098 119.9927 120.0085 120.0029 119.9886 120.0078 120.0293 119.9628 120.0061 120.0174 119.9763 119.9933 120.0337 119.973 119.9968 120.001 120.0022 120.003 120.0054 119.9915 120.0013 120.0113 119.9873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 1 1 36 36 1 1 37 37 1 1 38 38 15 15 39 39 12 12 39 39 16 16 40 40 13 13 40 40 17 17 41 41 14 14 41 41 9 9 42 42 10 10 43 43 11 11 44 44 12 12 24 24 12 12 21 21 13 13 25 25 13 13 22 22 14 14 26 26 14 14 23 23 18 18 45 45 19 19 46 46 20 20 47 47 18 18 48 48 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 52 23 23 53 53 24 24 54 54 25 25 55 55 26 26 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 33 33 33 33 34 34 34 34 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">15 36 15 36 15 36 16 37 16 37 16 37 17 38 17 38 17 38 3 9 3 9 4 10 4 10 5 11 5 11 18 42 18 42 3 6 3 6 19 43 19 43 4 7 4 7 20 44 20 44 5 8 5 8 21 24 21 24 22 25 22 25 23 26 23 26 27 45 27 45 30 48 30 48 28 46 28 46 31 49 31 49 29 47 29 47 32 50 32 50 33 51 33 51 34 52 34 52 35 53 35 53 33 54 33 54 34 55 34 55 35 56 35 56 30 57 30 57 31 58 31 58 32 59 32 59 27 57 27 57 28 58 28 58 29 59 29 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">-66.6768 113.9937 59.9973 -119.3322 167.6536 -11.6759 -23.4443 157.4905 -149.9909 30.944 103.1819 -75.8833 54.598 -125.6585 -179.9999 -0.2565 -71.8983 107.8452 0.8253 -177.1612 -179.8334 2.1801 1.137 -176.9694 -179.7848 2.1087 -0.1884 179.9985 -179.9366 0.2502 -120.009 74.1612 63.9346 -101.8953 0.0087 177.9726 175.7505 -6.2856 -119.9997 75.2283 63.7983 -100.9737 0.0027 178.0992 175.9003 -6.0031 90.0013 -73.5601 -91.5659 104.8728 -0.0018 179.8087 -178.3003 1.5102 -170.4585 9.5679 -5.0485 174.9778 -169.3997 10.6199 -5.0753 174.9442 -165.7434 14.2724 -2.6744 177.3414 -179.9656 0.005 0.008 179.9786 179.9746 0.4392 0.001 -179.5344 -179.9684 0.0065 0.012 179.9869 179.9735 0.5193 -0.007 -179.4611 -179.968 0.0223 0.0161 -179.9936 179.9778 0.5522 -0.0064 -179.432 -0.0109 179.9799 -179.9819 0.0089 -0.0112 179.9718 -179.9864 -0.0034 -0.0174 -179.9953 179.9922 0.0143 -0.0071 -179.8958 179.5503 -0.3384 0.001 -179.821 179.4809 -0.3412 -0.0021 -179.925 179.4494 -0.4734 0.0048 179.9697 -179.986 -0.021 0.0052 179.953 -179.9778 -0.03 0.0089 -179.9816 179.9867 -0.0037 0.0042 -179.9607 179.893 -0.072 -0.0002 -179.9479 179.822 -0.1258 0.0009 179.9913 179.9238 -0.0857</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">305</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= 34453 NPrTT= 176334 LenC2= 24585 LenP2D= 70224.</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= 406 RedAO= T EigKep= 8.20D-04 NBF= 406</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406</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 70 out of a maximum of 305</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="295">2.99968 3.39536 3.30045 3.31399 2.40510 2.38424 2.40054 2.65592 1.93823 2.71485 1.93600 2.63525 1.98301 2.63437 2.63856 1.93244 2.64650 2.61035 1.95948 2.63827 2.63404 1.93149 2.69654 1.93426 2.68695 1.93511 2.69225 1.93555 2.68338 2.67814 2.68700 2.68414 2.68460 2.67962 2.66344 2.07345 2.66373 2.07393 2.66306 2.07332 2.66872 2.06864 2.66812 2.06991 2.66833 2.06846 2.67454 2.07061 2.67517 2.07177 2.67489 2.07082 2.67047 2.07073 2.67285 2.07186 2.67094 2.07127 2.06860 2.06970 2.06884 2.00231 1.98905 2.03956 1.73324 1.71576 1.94298 2.25610 1.95707 2.04797 2.23375 2.04909 1.98438 2.07811 2.01279 2.19225 2.12190 2.03679 2.12423 2.09908 2.06195 2.10897 2.11526 2.04601 2.11431 2.09858 1.99470 2.04038 2.08428 1.99036 2.04528 2.09404 1.98807 2.03715 2.16801 2.12283 1.99193 2.09936 2.19576 1.98724 2.14279 2.14126 1.99889 2.06221 2.12908 2.09095 2.06761 2.12330 2.09123 2.06565 2.12739 2.08901 2.09279 2.09399 2.09641 2.09432 2.09176 2.09711 2.09371 2.09296 2.09651 2.08818 2.09963 2.09531 2.08300 2.09857 2.10159 2.08911 2.09453 2.09951 2.10540 2.08242 2.09537 2.10501 2.08236 2.09581 2.10595 2.08200 2.09523 2.10978 2.07956 2.09384 2.11566 2.07444 2.09309 2.11025 2.08002 2.09291 2.07927 2.10153 2.10238 2.07714 2.10188 2.10416 2.07834 2.10176 2.10307 2.00628 -0.90174 -2.14918 1.22598 -0.17086 -3.07889 -0.46366 2.47349 -2.60092 0.33624 1.88851 -1.45753 1.10840 -2.02448 -3.02435 0.12595 -1.21896 1.93134 0.14738 -3.02505 3.04521 -0.12722 2.57362 -0.60901 -0.36985 2.73071 0.15753 -2.96128 -2.99375 0.17063 -1.43689 1.12699 1.72902 -1.99028 -0.06287 3.10867 3.05319 -0.05846 -1.62413 0.91843 1.68968 -2.05095 -0.19617 2.98912 2.76851 -0.32938 1.53513 -1.00327 -1.73725 2.00753 0.06987 -3.09449 -2.93582 0.18301 2.93878 -0.24966 0.38939 -2.79905 2.94230 -0.24859 0.41808 -2.77281 -2.90081 0.29221 -0.37868 2.81435 3.09879 -0.04223 0.00298 -3.13804 -3.09625 0.05672 -0.00225 -3.13246 3.09585 -0.04532 0.00262 -3.13855 -3.09213 0.05638 -0.00049 -3.13517 -3.09313 0.05219 -0.00181 -3.13968 3.09050 -0.05964 0.00102 3.13406 -0.00287 3.13812 3.13815 -0.00405 -0.00401 3.13698 3.13715 -0.00504 0.00272 -3.13588 3.14058 0.00198 0.00141 -3.13656 3.13166 -0.00632 -0.00028 -3.14002 3.13439 -0.00535 -0.00114 3.13765 -3.13416 0.00463 0.00201 3.14117 -3.13897 0.00019 0.00322 -3.14017 -3.13777 0.00202 -0.00280 -3.14083 3.13577 -0.00226 -0.00128 -3.14044 3.13667 -0.00249 -0.00107 -3.14086 3.13865 -0.00114 0.00201 3.14004 -3.13676 0.00127</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">0.000108 0.000016 0.008661 0.001508</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.600345e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 1 1 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 6 7 8 15 16 17 15 36 16 37 17 38 12 15 39 13 16 40 14 17 41 18 42 19 43 20 44 21 24 22 25 23 26 27 45 28 46 29 47 30 48 31 49 32 50 33 51 34 52 35 53 33 54 34 55 35 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.5874 1.7969 1.7465 1.7537 1.2728 1.2616 1.2703 1.4054 1.0257 1.4367 1.0245 1.3945 1.0494 1.3942 1.3963 1.0226 1.4004 1.3813 1.0369 1.3961 1.3939 1.0221 1.4271 1.0236 1.4218 1.024 1.4247 1.0242 1.42 1.4172 1.4219 1.4204 1.4206 1.418 1.4094 1.0972 1.4096 1.0975 1.4092 1.0972 1.4122 1.0947 1.4119 1.0954 1.412 1.0946 1.4153 1.0957 1.4156 1.0963 1.4155 1.0958 1.4132 1.0958 1.4144 1.0964 1.4134 1.0961 1.0947 1.0952 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">2 2 2 6 6 7 1 1 15 1 1 16 1 1 17 12 12 15 13 13 16 14 14 17 9 9 18 10 10 19 11 11 20 3 3 6 4 4 7 5 5 8 12 12 21 13 13 22 14 14 23 18 18 27 19 19 28 20 20 29 18 18 30 19 19 31 20 20 32 21 21 33 22 22 34 23 23 35 24 24 33 25 25 34 26 26 35 27 27 30 28 28 31 29 29 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">6 7 8 7 8 8 15 36 36 16 37 37 17 38 38 15 39 39 16 40 40 17 41 41 18 42 42 19 43 43 20 44 44 6 9 9 7 10 10 8 11 11 21 24 24 22 25 25 23 26 26 27 45 45 28 46 46 29 47 47 30 48 48 31 49 49 32 50 50 33 51 51 34 52 52 35 53 53 33 54 54 34 55 55 35 56 56 30 57 57 31 58 58 32 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">114.6845 113.9776 116.8731 99.3206 98.3134 111.311 129.264 112.111 117.3461 127.9754 117.3897 113.7069 119.0691 115.3231 125.6057 121.5768 116.6914 121.7145 120.2694 118.1355 120.8446 121.1909 117.2297 121.1422 120.2306 114.2661 116.8802 119.4218 114.0514 117.1893 119.9792 113.9064 116.7159 124.2191 121.6241 114.1328 120.2867 125.8087 113.8575 122.7739 122.6827 114.5297 118.1473 121.994 119.804 118.4676 121.6538 119.8186 118.3539 121.8892 119.6918 119.9092 119.976 120.1148 119.9959 119.848 120.156 119.9613 119.9175 120.1209 119.6426 120.3028 120.0515 119.3477 120.2396 120.4116 119.6967 120.0084 120.2931 120.628 119.3148 120.0572 120.6083 119.3123 120.0794 120.6608 119.2908 120.0482 120.8818 119.1509 119.967 121.2179 118.8549 119.9271 120.9083 119.1781 119.9134 119.134 120.4104 120.4554 119.0113 120.4277 120.5609 119.081 120.4232 120.4954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 1 1 36 36 1 1 37 37 1 1 38 38 15 15 39 39 12 12 39 39 16 16 40 40 13 13 40 40 17 17 41 41 14 14 41 41 9 9 42 42 10 10 43 43 11 11 44 44 12 12 24 24 12 12 21 21 13 13 25 25 13 13 22 22 14 14 26 26 14 14 23 23 18 18 45 45 19 19 46 46 20 20 47 47 18 18 48 48 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 52 23 23 53 53 24 24 54 54 25 25 55 55 26 26 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 33 33 33 33 34 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">15 36 15 36 15 36 16 37 16 37 16 37 17 38 17 38 17 38 3 9 3 9 4 10 4 10 5 11 5 11 18 42 18 42 3 6 3 6 19 43 19 43 4 7 4 7 20 44 20 44 5 8 5 8 21 24 21 24 22 25 22 25 23 26 23 26 27 45 27 45 30 48 30 48 28 46 28 46 31 49 31 49 29 47 29 47 32 50 32 50 33 51 33 51 34 52 34 52 35 53 35 53 33 54 33 54 34 55 34 55 35 56 35 56 30 57 30 57 31 58 31 58 32 59 32 59 27 57 27 57 28 58 28 58 29 59 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">115.0353 -51.5016 -123.0492 70.4139 -9.7092 -176.2462 -26.5557 141.6501 -148.9794 19.2264 108.2351 -83.5592 63.5206 -115.982 -173.3044 7.193 -69.8485 110.6489 8.3709 -173.3927 174.3171 -7.4465 147.4051 -34.9506 -21.1625 156.4818 9.009 -169.6791 -171.5441 9.7678 -82.2839 64.5097 99.2032 -114.0032 -3.6089 178.1037 174.8292 -3.4582 -92.9462 52.7608 96.8928 -117.4003 -11.2393 171.2691 158.6523 -18.8393 87.9628 -57.4657 -99.5423 115.0292 3.98 -177.3306 -168.2212 10.4683 168.353 -14.3443 22.3913 -160.306 168.5445 -14.2769 23.8843 -158.9371 -166.1687 16.7773 -21.672 161.274 177.5414 -2.4207 0.1777 -179.7845 -177.3914 3.2454 -0.1323 -179.4954 177.3746 -2.6037 0.1427 -179.8357 -177.1639 3.235 -0.0226 -179.6237 -177.2216 2.992 -0.1009 -179.8873 177.0738 -3.4189 0.0582 179.5655 -0.1688 179.801 179.7934 -0.2368 -0.2254 179.7355 179.753 -0.2862 0.1523 -179.673 179.9383 0.1129 0.0781 -179.7151 179.4428 -0.3503 -0.0165 -179.9145 179.5839 -0.3141 -0.0666 179.772 -179.5725 0.2661 0.1129 179.9771 -179.8566 0.0075 0.1847 -179.9181 -179.7758 0.1213 -0.1585 -179.9536 179.6655 -0.1296 -0.0675 -179.9316 179.724 -0.1401 -0.0634 -179.9604 179.8336 -0.0634 0.1157 179.9106 -179.7218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="P"
                                 id="a1"
                                 x3="0.8811"
                                 y3="1.3431"
                                 z3="-1.6017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.7591"
                                 y3="1.4418"
                                 z3="-3.0959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.5063"
                                 y3="-0.1501"
                                 z3="-1.9197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.8501"
                                 y3="-0.9608"
                                 z3="-2.6689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.1096"
                                 y3="1.8073"
                                 z3="-1.6946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.4396"
                                 y3="1.6796"
                                 z3="-0.9851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.4924"
                                 y3="-0.1877"
                                 z3="-0.9432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.1051"
                                 y3="2.4213"
                                 z3="-0.7180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.6678"
                                 y3="1.3322"
                                 z3="-0.5639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.5155"
                                 y3="-2.2406"
                                 z3="-0.7644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.0458"
                                 y3="3.4508"
                                 z3="-0.0566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.8249"
                                 y3="0.6182"
                                 z3="-0.6706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.3310"
                                 y3="-3.2356"
                                 z3="-1.2178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-3.3945"
                                 y3="3.6490"
                                 z3="-0.1130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.5436"
                                 y3="0.8685"
                                 z3="-1.2303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.3292"
                                 y3="-1.1239"
                                 z3="-1.5663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.4827"
                                 y3="2.4990"
                                 z3="-0.8929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.4186"
                                 y3="0.0978"
                                 z3="0.4861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.4655"
                                 y3="-3.5849"
                                 z3="-0.4743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.2351"
                                 y3="2.8986"
                                 z3="0.7180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.6959"
                                 y3="-0.4596"
                                 z3="0.4244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.1848"
                                 y3="-4.7353"
                                 z3="-0.7979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.6082"
                                 y3="2.8648"
                                 z3="0.4741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.7323"
                                 y3="0.1364"
                                 z3="1.6999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.8762"
                                 y3="-2.7817"
                                 z3="0.5898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.6996"
                                 y3="2.1849"
                                 z3="1.7902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.2867"
                                 y3="-0.9785"
                                 z3="1.5765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.3149"
                                 y3="-5.0826"
                                 z3="-0.0578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.4455"
                                 y3="2.1177"
                                 z3="1.3025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.3234"
                                 y3="-0.3824"
                                 z3="2.8519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.0063"
                                 y3="-3.1292"
                                 z3="1.3299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.5370"
                                 y3="1.4376"
                                 z3="2.6185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.6006"
                                 y3="-0.9399"
                                 z3="2.7902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.7256"
                                 y3="-4.2796"
                                 z3="1.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.9101"
                                 y3="1.4041"
                                 z3="2.3745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.5795"
                                 y3="2.5005"
                                 z3="-0.4033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.8688"
                                 y3="-0.4355"
                                 z3="-0.0327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.3172"
                                 y3="3.0362"
                                 z3="-0.0286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.7095"
                                 y3="2.2039"
                                 z3="-0.0478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.0395"
                                 y3="-2.4000"
                                 z3="0.1165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.5239"
                                 y3="4.0364"
                                 z3="0.5854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.3364"
                                 y3="0.6669"
                                 z3="-1.5420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.9771"
                                 y3="-3.8464"
                                 z3="-1.9424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.7658"
                                 y3="4.1383"
                                 z3="-0.9171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.2408"
                                 y3="-0.4959"
                                 z3="-0.5155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.8751"
                                 y3="-5.3692"
                                 z3="-1.6248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.0378"
                                 y3="3.4165"
                                 z3="-0.3582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.7336"
                                 y3="0.5544"
                                 z3="1.7911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-2.3502"
                                 y3="-1.8731"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-2.6375"
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                                 z3="2.0197">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.2810"
                                 y3="-1.4128"
                                 z3="1.5286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.8753"
                                 y3="-5.9781"
                                 z3="-0.3100">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.5145"
                                 y3="2.0913"
                                 z3="1.1126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.3282"
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                                 z3="2.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.1207"
                                 y3="0.8827"
                                 z3="3.4542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.0605"
                                 y3="-1.3444"
                                 z3="3.6871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.6060"
                                 y3="-4.5495"
                                 z3="1.5820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.5620"
                                 y3="0.8221"
                                 z3="3.0194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 9 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.2563609999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N9O4P/c31-19(25-22-16-10-4-1-5-11-16)28-35(34,29-20(32)26-23-17-12-6-2-7-13-17)30-21(33)27-24-18-14-8-3-9-15-18/h1-15,22-30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,27,30,28,31,29,32,21,24,22,25,23,26,18,19,20,15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,31.1,32.1,33.1,34.1,35.4/rA:59P4O1O1O1O1NNNNNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s13;s14;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s30;s28s31;s29s32;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1295722 0.0510833 0.0441828</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.4186 5.1142 8.9937</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.6792</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.4064 -178.0846 -235.3039</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.8206 -2.2650 4.3586</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.8585 22.1804 -35.0389 7.8206 -2.2650 4.3586</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">109.5173 21.5269 128.2327 -28.0027 23.7285 -24.0598 10.7047 -50.7634 -55.6010 9.7260</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20597.1983 -6678.1239 -3392.9308 -340.6322 -371.5919 128.8079 232.7200 133.1345 71.9403 -4853.6863 -4262.0023 -1778.0710 -405.1814 233.2248 -10.3193</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.412838"
                                 y3="-0.810963"
                                 z3="-0.429637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.065308"
                                 y3="-0.421771"
                                 z3="-1.892413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.777785"
                                 y3="0.624485"
                                 z3="1.333748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.259537"
                                 y3="-4.377245"
                                 z3="-0.388611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.148422"
                                 y3="0.186499"
                                 z3="0.715375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.187605"
                                 y3="-1.030295"
                                 z3="-0.25377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.12057"
                                 y3="-2.389071"
                                 z3="0.095045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.18015"
                                 y3="0.39062"
                                 z3="0.826348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.439752"
                                 y3="-0.639806"
                                 z3="0.298129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.37443"
                                 y3="-2.316059"
                                 z3="-0.606676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.190118"
                                 y3="1.89038"
                                 z3="1.99882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.481517"
                                 y3="0.028467"
                                 z3="0.939897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-3.51703"
                                 y3="-2.860487"
                                 z3="-1.206097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.417724"
                                 y3="2.364988"
                                 z3="2.464517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.105736"
                                 y3="-0.281734"
                                 z3="0.502411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.282723"
                                 y3="-3.117063"
                                 z3="-0.333379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.116807"
                                 y3="0.77953"
                                 z3="1.160048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.977498"
                                 y3="1.259001"
                                 z3="0.414288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.649244"
                                 y3="-2.82157"
                                 z3="-2.621223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.976016"
                                 y3="1.837618"
                                 z3="3.664477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.854702"
                                 y3="2.028058"
                                 z3="1.223841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.681938"
                                 y3="-3.58881"
                                 z3="-3.226823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.339676"
                                 y3="2.11308"
                                 z3="3.952112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.664889"
                                 y3="1.695581"
                                 z3="-0.897233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.818926"
                                 y3="-1.995775"
                                 z3="-3.425002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.195579"
                                 y3="1.106476"
                                 z3="4.595631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.407637"
                                 y3="3.223377"
                                 z3="0.721864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.8774"
                                 y3="-3.53083"
                                 z3="-4.621563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.910537"
                                 y3="1.658028"
                                 z3="5.157511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.227348"
                                 y3="2.89489"
                                 z3="-1.386819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.031968"
                                 y3="-1.949128"
                                 z3="-4.819977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.781306"
                                 y3="0.657887"
                                 z3="5.799579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.100205"
                                 y3="3.666243"
                                 z3="-0.586738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.056204"
                                 y3="-2.709508"
                                 z3="-5.430965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.137342"
                                 y3="0.928546"
                                 z3="6.092198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.568933"
                                 y3="-1.671806"
                                 z3="-0.957394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.536384"
                                 y3="-2.949402"
                                 z3="0.646389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.060279"
                                 y3="0.762762"
                                 z3="1.260104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.699976"
                                 y3="-1.419265"
                                 z3="-0.310485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.429726"
                                 y3="-1.348673"
                                 z3="-0.237543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.363141"
                                 y3="2.456373"
                                 z3="2.199931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.482547"
                                 y3="-0.073613"
                                 z3="1.958401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.889407"
                                 y3="-3.683494"
                                 z3="-0.723823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.076351"
                                 y3="2.61268"
                                 z3="1.720243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.101448"
                                 y3="1.690853"
                                 z3="2.238385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.325529"
                                 y3="-4.224968"
                                 z3="-2.605888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.947446"
                                 y3="2.676886"
                                 z3="3.233438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.983144"
                                 y3="1.113373"
                                 z3="-1.525381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.017402"
                                 y3="-1.406586"
                                 z3="-2.966494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.146325"
                                 y3="0.885177"
                                 z3="4.37609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.080798"
                                 y3="3.810904"
                                 z3="1.356108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.674144"
                                 y3="-4.130397"
                                 z3="-5.077266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.96489"
                                 y3="1.87205"
                                 z3="5.365763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.97644"
                                 y3="3.227344"
                                 z3="-2.400358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.385423"
                                 y3="-1.310082"
                                 z3="-5.432883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.171243"
                                 y3="0.09022"
                                 z3="6.511579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.531368"
                                 y3="4.595367"
                                 z3="-0.972878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.211552"
                                 y3="-2.665676"
                                 z3="-6.514247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.584995"
                                 y3="0.576233"
                                 z3="7.027095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 9 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.2563609999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N9O4P/c31-19(25-22-16-10-4-1-5-11-16)28-35(34,29-20(32)26-23-17-12-6-2-7-13-17)30-21(33)27-24-18-14-8-3-9-15-18/h1-15,22-30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,27,30,28,31,29,32,21,24,22,25,23,26,18,19,20,15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,31.1,32.1,33.1,34.1,35.4/rA:59P4O1O1O1O1NNNNNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s13;s14;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s30;s28s31;s29s32;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0976799 0.0585337 0.0408982</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= 369 370 370 370 371 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="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= 34453 NPrTT= 176334 LenC2= 24131 LenP2D= 68586.</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= 406 RedAO= T EigKep= 9.44D-04 NBF= 406</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406</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= 363 363 363 363 363 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">-1946.29252631645</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1944.09927131103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.193255005416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1946.27178552028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.172514209242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.26642389824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.994638377966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.28791881941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021494921170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.32393914841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036020329001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.32878066592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004841517510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.32961550758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000834841660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33014571132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000530203733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33018987481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044163490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33019385997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003985164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33014700401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046855955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33015896260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011958585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33015457984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004382759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33015977575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005195911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33015993900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33015994025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33015994034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.33015994047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</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">-1947.33015994</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.941174880008e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.200154020762e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.392725729765e+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=      518048 IEndB=      518048 NGot=   939524096 MDV=   939187931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939187931 LenY=   939022654</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.13185254e+00 2.01209210e+00 3.53838174e+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">15 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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">-0.007701590 -0.023088234 0.013976795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004553919 0.009170537 -0.079212614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000870176 -0.027082714 -0.018505451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011672195 -0.002988633 -0.024945825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017552658 -0.015890511 -0.017508581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465502 0.018004870 0.028551774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010440168 -0.004253839 0.017285340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016444409 0.021124905 0.024109766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004120716 0.001161857 -0.006914708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003651940 -0.006058106 -0.002048293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003648655 0.010750881 -0.000852967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014420032 -0.003100092 0.003837889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008157744 -0.012798760 0.003609046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009642469 0.009071493 0.006305274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001115971 0.010388671 0.013051105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001538090 0.004622667 0.005116106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010156430 0.004650582 0.006891848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010393319 0.004245415 -0.015283938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014730423 0.008442037 -0.012174734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007807580 0.004242615 -0.009530849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015471493 -0.004678765 -0.007126468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004251170 -0.015358178 -0.008268439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013842214 0.005202795 -0.006489506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013386799 0.003314752 0.016259967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108138 0.014195889 0.016567030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011084143 -0.007569791 0.014610548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006043661 -0.002209850 -0.003806409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393166 -0.005756780 -0.004162771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006351862 0.002458335 -0.002835872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001543436 -0.000216606 0.004840359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001314230 0.002131629 0.003730008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001241420 -0.002542133 0.003605174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006464276 -0.006392562 0.016153015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014835755 -0.003720030 0.010767140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009780904 -0.010112643 0.011469056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001312267 0.007215317 0.002067441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004538571 0.000488885 0.005730613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002541077 0.005355454 0.004709410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003418966 0.011032339 0.002980884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008501565 0.001126391 0.007964342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008152503 0.003816937 0.003242372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003999483 -0.000034950 -0.007060220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002347271 -0.004506553 -0.006384099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002933413 0.001211233 -0.007310577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002055097 0.000372925 -0.006627945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003163832 -0.002872253 -0.005722185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000985985 0.003259157 -0.006119045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005004338 0.002073838 -0.004283048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004357555 0.004164283 -0.003408967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005856254 0.001861787 -0.003117006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005738634 -0.002430546 -0.001026367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002930388 -0.005446802 -0.002117688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006103498 0.000022090 -0.001822526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003565369 0.000325145 0.005376158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001653959 0.004512725 0.004499453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002984369 -0.003165910 0.005112130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002816671 -0.002369611 0.005225911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005412119 -0.001771639 0.003382771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004054195 -0.003601944 0.003638371</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079212614</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010639091</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">-1947.42062081475</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42064947970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028664942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42064851922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000960480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42064965228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001133062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42064968566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42064969504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42064969621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42064969616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42064969625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</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">-1947.42064970</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.938700593997e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.189906371738e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.342501464878e+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=      518048 IEndB=      518048 NGot=   939524096 MDV=   939187931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939187931 LenY=   939022654</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="406">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="406">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="406">-76.536905 -18.787553 -18.766099 -18.761723 -18.742145 -14.099394 -14.080094 -14.076404 -14.072900 -14.058392 -14.048092 -14.046034 -14.042793 -14.031285 -10.085697 -10.063331 -10.036711 -9.965461 -9.954081 -9.930270 -9.917715 -9.917266 -9.916927 -9.915681 -9.908978 -9.907889 -9.907795 -9.906627 -9.905181 -9.899580 -9.887603 -9.885275 -9.884400 -9.878564 -9.876317 -6.505530 -4.722474 -4.721395 -4.721055 -1.021326 -1.001586 -0.974967 -0.953024 -0.937149 -0.928318 -0.906781 -0.880155 -0.861506 -0.843909 -0.809940 -0.797176 -0.773629 -0.765845 -0.754194 -0.730898 -0.687610 -0.682581 -0.677321 -0.669609 -0.653934 -0.648475 -0.637624 -0.609953 -0.591671 -0.570673 -0.570340 -0.567340 -0.564673 -0.557337 -0.552824 -0.545658 -0.536156 -0.523596 -0.521070 -0.508104 -0.502381 -0.500972 -0.493558 -0.489975 -0.470241 -0.466544 -0.461310 -0.448194 -0.437256 -0.429441 -0.415438 -0.414061 -0.410590 -0.405471 -0.399786 -0.397963 -0.393367 -0.389635 -0.385995 -0.378894 -0.376700 -0.375618 -0.371167 -0.363853 -0.361569 -0.353697 -0.350931 -0.342728 -0.328661 -0.319242 -0.318908 -0.314852 -0.304709 -0.297419 -0.297044 -0.289911 -0.283196 -0.282526 -0.281646 -0.279328 -0.275330 -0.269782 -0.260813 -0.256647 -0.253945 -0.249300 -0.241990 -0.236591 -0.226674 -0.225231 -0.220516 -0.204003 -0.200165 -0.188018 -0.162169 -0.060407 -0.050312 -0.047320 -0.039699 -0.036498 -0.033958 -0.032059 -0.025800 -0.018717 -0.014632 -0.002946 0.011811 0.027826 0.040348 0.046680 0.057289 0.059684 0.065274 0.074101 0.084710 0.086693 0.093975 0.096931 0.103416 0.105700 0.115416 0.116735 0.121040 0.121906 0.125503 0.126421 0.132935 0.135185 0.136099 0.138539 0.145062 0.148641 0.149324 0.153711 0.157997 0.162177 0.169655 0.171878 0.180704 0.193309 0.194728 0.204613 0.206598 0.211710 0.214510 0.215797 0.219993 0.225816 0.226854 0.239663 0.240897 0.247466 0.250394 0.257578 0.260848 0.263906 0.267148 0.273847 0.280649 0.281152 0.283907 0.286543 0.289877 0.296411 0.298452 0.304748 0.307887 0.310426 0.316143 0.322303 0.323613 0.328838 0.331752 0.333223 0.339961 0.344043 0.348449 0.350827 0.353321 0.353933 0.355230 0.363531 0.368178 0.368362 0.371840 0.375520 0.377781 0.379405 0.381061 0.383332 0.390420 0.390860 0.394191 0.394862 0.398017 0.402204 0.403253 0.405378 0.413851 0.415244 0.417303 0.420880 0.423603 0.427790 0.430979 0.433272 0.435186 0.441738 0.444650 0.450532 0.451878 0.456016 0.462525 0.463607 0.468831 0.469903 0.473840 0.476570 0.485815 0.490552 0.493311 0.501451 0.510833 0.516471 0.520288 0.530573 0.538398 0.553050 0.555617 0.568487 0.576995 0.580555 0.583386 0.593966 0.597808 0.603486 0.605321 0.611262 0.613740 0.622944 0.632153 0.639463 0.641828 0.643621 0.648297 0.654243 0.661851 0.664400 0.675515 0.677787 0.686173 0.697586 0.704734 0.709269 0.713542 0.732300 0.737070 0.750153 0.756683 0.761247 0.769139 0.777346 0.785558 0.789631 0.801989 0.805378 0.812798 0.820632 0.826044 0.836691 0.853192 0.856615 0.868499 0.878816 0.888400 0.892533 0.900485 0.901882 0.903373 0.915391 0.922721 0.931355 0.935316 0.945564 0.949918 0.956490 0.957517 0.975361 0.981547 0.988234 0.994273 1.012136 1.015486 1.024226 1.036306 1.047543 1.052215 1.065262 1.069193 1.082800 1.094489 1.112815 1.123646 1.126793 1.137645 1.152550 1.172577 1.180270 1.203825 1.228315 1.237269 1.242300 1.265880 1.283234 1.296968 1.301929 1.319627 1.346875 1.354961 1.387630 1.397668 1.434706 1.456737 1.474298 1.485578 1.499763 1.503606 1.525789 1.608553 1.664203 1.682166 1.702997 4.646810 4.688273 4.776864 6.270986 22.265430 22.278027 22.299451 22.310291 22.341356 22.367417 22.529111 22.539056 22.545873 22.555627 22.562422 22.579800 22.624025 22.634034 22.658160 22.660447 22.670491 22.699189 22.758974 22.768728 22.797918 31.390032 31.412008 31.425332 31.442724 31.458244 31.489966 31.494257 31.506514 31.534890 41.486526 41.505494 41.527864 41.541721 166.638867</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="406">106.133730 29.117428 29.117390 29.118069 29.117737 22.047200 22.047021 22.045908 22.047933 22.047893 22.043531 22.045288 22.046160 22.047730 15.960938 15.960124 15.960216 15.956945 15.956911 15.956960 15.956008 15.955364 15.956306 15.955233 15.956289 15.956252 15.956303 15.955218 15.955260 15.956337 15.956465 15.955240 15.956339 15.956426 15.954723 15.610286 14.675649 14.676760 14.675610 2.278811 2.271842 2.291058 2.219623 2.223515 2.474919 2.231374 2.288180 2.217380 2.176649 1.837980 1.807332 1.791115 1.713095 1.729156 1.722726 1.604287 1.762275 1.603401 1.760034 1.605957 1.829588 1.868397 1.813952 1.764491 1.586389 1.539119 1.509886 1.631184 1.518463 1.558564 1.601182 1.475380 1.564068 1.602655 1.596704 1.266816 1.581565 1.668417 1.315816 1.552627 1.625789 1.451322 1.342376 1.368853 1.462857 2.330883 1.377295 1.461144 1.477691 1.386749 1.966882 1.778503 1.399407 1.197516 1.871716 1.450960 1.374504 1.748695 2.045273 1.679284 1.128222 1.272966 1.114036 1.401634 1.309856 1.222245 1.365922 1.366149 1.577972 1.633290 1.621461 2.107518 1.573352 1.452289 1.855162 2.040953 1.909612 2.008401 1.692319 1.951541 2.289420 2.118492 1.132993 1.134810 2.154919 2.174217 1.130792 1.511621 1.529469 1.563816 2.490214 2.602455 1.793857 1.556078 1.823459 2.030078 2.174186 1.634372 1.808205 1.632123 1.556575 1.850231 2.200524 1.729429 1.831864 1.722855 1.825672 2.029646 1.987085 1.418860 1.371484 1.643062 1.343320 1.618962 2.267086 1.954452 2.071303 1.692125 1.808468 1.188657 1.609978 1.267574 1.557355 1.460009 1.578973 1.529346 1.346538 1.420127 1.405845 1.378282 1.411880 1.959700 2.184865 1.644406 1.803808 1.799134 1.647626 1.423999 1.654489 1.261284 1.125519 1.272653 1.554824 1.374815 1.035927 1.433325 1.378843 1.306391 1.345945 1.263061 1.412112 1.546393 1.463991 1.402508 1.404629 1.441856 1.941576 1.650018 1.549063 1.776111 1.524050 1.533026 1.635438 1.623732 1.583722 1.982143 1.696587 1.745185 1.929374 1.805141 1.994351 1.671968 1.716034 1.838998 1.815525 1.811552 1.998619 1.718850 1.622940 1.669218 1.948381 1.983201 1.479157 2.023108 2.049637 1.924270 1.922399 1.801053 1.809597 1.610739 1.933185 1.872789 1.742352 2.026829 1.990715 2.462948 2.262343 2.004577 2.507888 2.181915 2.284400 2.018564 2.083843 2.053626 2.091303 2.080250 2.195169 2.096259 2.180155 2.151435 2.111780 2.004294 1.971254 2.038153 2.590321 2.041188 2.384750 1.965872 2.343244 2.213341 2.281316 2.242628 2.454091 2.321729 2.260492 2.200495 2.125156 2.405369 2.219995 2.216203 2.233129 2.190898 2.240038 3.167127 3.307410 2.069731 2.487346 2.219145 2.805646 2.097068 2.034248 2.214112 2.256867 2.267140 2.165265 2.313781 2.636231 2.450751 2.647267 2.600822 2.478625 2.490751 2.618305 2.566502 2.757704 2.653650 2.655081 2.568434 2.633987 2.686005 2.656414 2.727673 2.730453 2.666002 2.900851 2.801537 2.591654 2.902596 2.836549 2.686310 2.831602 2.847025 2.743353 2.924023 2.904158 2.879406 2.919052 2.928133 2.929351 2.909172 2.885923 2.899476 2.869817 2.840223 2.903504 2.954516 2.912676 2.954257 3.079587 3.046092 2.807617 2.881390 2.757767 2.942875 2.964845 2.959408 2.698562 2.763257 2.756822 2.691487 2.689212 2.604623 2.781267 2.671443 2.887266 3.139609 3.141605 2.949477 2.953762 2.672660 3.024400 3.283970 3.679737 3.564934 3.716156 3.565712 3.314760 3.166874 3.086051 3.715913 3.876592 3.602773 3.688025 4.585475 5.077390 5.068223 5.038409 11.496056 11.486433 11.479894 25.492924 57.409422 57.410161 57.410271 57.396583 57.395825 57.395919 57.408202 57.408286 57.405906 57.405848 57.408488 57.405430 57.392327 57.392214 57.391990 57.395857 57.395896 57.396203 57.381131 57.381053 57.381179 80.080686 80.082543 80.079827 80.075882 80.087727 80.060031 80.070329 80.055817 80.053133 105.848890 105.845155 105.844993 105.845484 431.518857</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.938700593997D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT77354.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-28T21:10:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">P O O O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C C C H H 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>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        x3="-2.17124294"
                        y3="0.09021952"
                        z3="6.51157927"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.53136752"
                        y3="4.59536724"
                        z3="-0.97287828"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.21155164"
                        y3="-2.66567557"
                        z3="-6.51424711"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.58499508"
                        y3="0.57623332"
                        z3="7.02709459"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">473.2563609999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24N9O4P/c31-19(25-22-16-10-4-1-5-11-16)28-35(34,29-20(32)26-23-17-12-6-2-7-13-17)30-21(33)27-24-18-14-8-3-9-15-18/h1-15,22-30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,27,30,28,31,29,32,21,24,22,25,23,26,18,19,20,15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,31.1,32.1,33.1,34.1,35.4/rA:59P4O1O1O1O1NNNNNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s13;s14;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s30;s28s31;s29s32;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/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">000097198</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jun-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(C21H24N9O4P)]</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="P"
                        id="a1"
                        x3="0.41284"
                        y3="-0.81096"
                        z3="-0.42964"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.06531"
                        y3="-0.42177"
                        z3="-1.89241"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.77779"
                        y3="0.62449"
                        z3="1.33375"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.25954"
                        y3="-4.37725"
                        z3="-0.38861"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.14842"
                        y3="0.1865"
                        z3="0.71538"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.18761"
                        y3="-1.03029"
                        z3="-0.25377"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.12057"
                        y3="-2.38907"
                        z3="0.09505"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.18015"
                        y3="0.39062"
                        z3="0.82635"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.43975"
                        y3="-0.63981"
                        z3="0.29813"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.37443"
                        y3="-2.31606"
                        z3="-0.60668"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.19012"
                        y3="1.89038"
                        z3="1.99882"/>
                  <atom elementType="N"
                        id="a12"
                        x3="5.48152"
                        y3="0.02847"
                        z3="0.9399"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-3.51703"
                        y3="-2.86049"
                        z3="-1.2061"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-2.41772"
                        y3="2.36499"
                        z3="2.46452"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.10574"
                        y3="-0.28173"
                        z3="0.50241"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.28272"
                        y3="-3.11706"
                        z3="-0.33338"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.11681"
                        y3="0.77953"
                        z3="1.16005"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.9775"
                        y3="1.2590"
                        z3="0.41429"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.64924"
                        y3="-2.82157"
                        z3="-2.62122"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.97602"
                        y3="1.83762"
                        z3="3.66448"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.8547"
                        y3="2.02806"
                        z3="1.22384"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.68194"
                        y3="-3.58881"
                        z3="-3.22682"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.33968"
                        y3="2.11308"
                        z3="3.95211"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.66489"
                        y3="1.69558"
                        z3="-0.89723"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.81893"
                        y3="-1.99578"
                        z3="-3.4250"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.19558"
                        y3="1.10648"
                        z3="4.59563"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.40764"
                        y3="3.22338"
                        z3="0.72186"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.8774"
                        y3="-3.53083"
                        z3="-4.62156"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.91054"
                        y3="1.65803"
                        z3="5.15751"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.22735"
                        y3="2.89489"
                        z3="-1.38682"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.03197"
                        y3="-1.94913"
                        z3="-4.81998"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.78131"
                        y3="0.65789"
                        z3="5.79958"/>
                  <atom elementType="C"
                        id="a33"
                        x3="7.1002"
                        y3="3.66624"
                        z3="-0.58674"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-4.0562"
                        y3="-2.70951"
                        z3="-5.43097"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-4.13734"
                        y3="0.92855"
                        z3="6.0922"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.56893"
                        y3="-1.67181"
                        z3="-0.95739"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.53638"
                        y3="-2.9494"
                        z3="0.64639"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.06028"
                        y3="0.76276"
                        z3="1.2601"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.69998"
                        y3="-1.41927"
                        z3="-0.31049"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.42973"
                        y3="-1.34867"
                        z3="-0.23754"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.36314"
                        y3="2.45637"
                        z3="2.19993"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.48255"
                        y3="-0.07361"
                        z3="1.9584"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.88941"
                        y3="-3.68349"
                        z3="-0.72382"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.07635"
                        y3="2.61268"
                        z3="1.72024"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.10145"
                        y3="1.69085"
                        z3="2.23839"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.32553"
                        y3="-4.22497"
                        z3="-2.60589"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.94745"
                        y3="2.67689"
                        z3="3.23344"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.98314"
                        y3="1.11337"
                        z3="-1.52538"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.0174"
                        y3="-1.40659"
                        z3="-2.96649"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.14633"
                        y3="0.88518"
                        z3="4.37609"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.0808"
                        y3="3.8109"
                        z3="1.35611"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.67414"
                        y3="-4.1304"
                        z3="-5.07727"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.96489"
                        y3="1.87205"
                        z3="5.36576"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.97644"
                        y3="3.22734"
                        z3="-2.40036"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.38542"
                        y3="-1.31008"
                        z3="-5.43288"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.17124"
                        y3="0.09022"
                        z3="6.51158"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.53137"
                        y3="4.59537"
                        z3="-0.97288"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.21155"
                        y3="-2.66568"
                        z3="-6.51425"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.5850"
                        y3="0.57623"
                        z3="7.0271"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <formula concise="C 21 H 24 N 9 O 4 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">473.2563609999997</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/C21H24N9O4P/c31-19(25-22-16-10-4-1-5-11-16)28-35(34,29-20(32)26-23-17-12-6-2-7-13-17)30-21(33)27-24-18-14-8-3-9-15-18/h1-15,22-30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,27,30,28,31,29,32,21,24,22,25,23,26,18,19,20,15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,31.1,32.1,33.1,34.1,35.4/rA:59P4O1O1O1O1NNNNNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s13;s14;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s30;s28s31;s29s32;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/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-25513.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=000097198-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">000097198</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">31 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 0 0 0 0 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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">0.000139 0.000045 0.085920 0.022512</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">-2.281531e-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">3670.4409844660</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">406</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">948</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">406</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">130</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">C21H24N9O4P</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="P"
                                 id="a1"
                                 x3="0.115464"
                                 y3="-0.969704"
                                 z3="0.305808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.368509"
                                 y3="-1.961348"
                                 z3="-0.835341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.025967"
                                 y3="0.527172"
                                 z3="0.532413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.678722"
                                 y3="-1.944151"
                                 z3="2.905782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.779484"
                                 y3="1.118421"
                                 z3="-0.650717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.709465"
                                 y3="-1.377553"
                                 z3="1.028064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.868195"
                                 y3="-1.013454"
                                 z3="1.748286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.469245"
                                 y3="0.679386"
                                 z3="-0.174594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.005097"
                                 y3="-1.335124"
                                 z3="1.535524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.021602"
                                 y3="-0.997176"
                                 z3="0.778648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.140177"
                                 y3="2.679706"
                                 z3="-1.237104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.283539"
                                 y3="-0.778993"
                                 z3="1.541287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-4.345454"
                                 y3="-1.438979"
                                 z3="0.662587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.0596"
                                 y3="3.60654"
                                 z3="-1.73186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.914748"
                                 y3="-0.655859"
                                 z3="0.988457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.253783"
                                 y3="-1.375601"
                                 z3="1.862793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.560376"
                                 y3="1.474411"
                                 z3="-0.677106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.110982"
                                 y3="-0.867907"
                                 z3="0.382017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.624466"
                                 y3="-2.623909"
                                 z3="-0.072035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.618642"
                                 y3="4.587886"
                                 z3="-0.863445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.291782"
                                 y3="-0.080352"
                                 z3="0.339836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.924684"
                                 y3="-3.191241"
                                 z3="0.025086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.755381"
                                 y3="5.314131"
                                 z3="-1.309063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.81554"
                                 y3="-1.752133"
                                 z3="-0.68535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.660925"
                                 y3="-3.209817"
                                 z3="-0.93559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.036835"
                                 y3="4.895311"
                                 z3="0.392616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.162701"
                                 y3="-0.178139"
                                 z3="-0.763995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.25338"
                                 y3="-4.333769"
                                 z3="-0.732182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.300209"
                                 y3="6.333075"
                                 z3="-0.502307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.698189"
                                 y3="-1.840002"
                                 z3="-1.784262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.009944"
                                 y3="-4.352499"
                                 z3="-1.687908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.593398"
                                 y3="5.919578"
                                 z3="1.18943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.874614"
                                 y3="-1.058627"
                                 z3="-1.833963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.300553"
                                 y3="-4.923987"
                                 z3="-1.596952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-2.724129"
                                 y3="6.646189"
                                 z3="0.752167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.755567"
                                 y3="-2.355235"
                                 z3="1.334736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.387082"
                                 y3="-0.935226"
                                 z3="2.649369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.469152"
                                 y3="0.976005"
                                 z3="-0.058558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.901889"
                                 y3="-2.253901"
                                 z3="1.972424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.69106"
                                 y3="-0.265386"
                                 z3="0.122617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.850092"
                                 y3="2.866358"
                                 z3="-1.408019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.371015"
                                 y3="0.068644"
                                 z3="2.108413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.92097"
                                 y3="-1.254516"
                                 z3="1.489236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.674532"
                                 y3="3.232698"
                                 z3="-2.460685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.525081"
                                 y3="0.602554"
                                 z3="1.166336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.670418"
                                 y3="-2.737315"
                                 z3="0.690142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.209637"
                                 y3="5.078096"
                                 z3="-2.279472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.903374"
                                 y3="-2.356995"
                                 z3="-0.665153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.655345"
                                 y3="-2.782123"
                                 z3="-1.011094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.165233"
                                 y3="4.334247"
                                 z3="0.744217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.069476"
                                 y3="0.4365"
                                 z3="-0.7880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.257803"
                                 y3="-4.764519"
                                 z3="-0.645376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.180444"
                                 y3="6.882666"
                                 z3="-0.854402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.459483"
                                 y3="-2.522862"
                                 z3="-2.607344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.259494"
                                 y3="-4.79902"
                                 z3="-2.350854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.139159"
                                 y3="6.147599"
                                 z3="2.160532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.553335"
                                 y3="-1.131465"
                                 z3="-2.689713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.559552"
                                 y3="-5.810928"
                                 z3="-2.185008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-3.151029"
                                 y3="7.43803"
                                 z3="1.376103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 24 N 9 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">473.2563609999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N9O4P/c31-19(25-22-16-10-4-1-5-11-16)28-35(34,29-20(32)26-23-17-12-6-2-7-13-17)30-21(33)27-24-18-14-8-3-9-15-18/h1-15,22-30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,27,30,28,31,29,32,21,24,22,25,23,26,18,19,20,15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,31.1,32.1,33.1,34.1,35.4/rA:59P4O1O1O1O1NNNNNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s13;s14;s18;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s30;s28s31;s29s32;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0976799 0.0585336 0.0408982</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= 34453 NPrTT= 176334 LenC2= 24131 LenP2D= 68586.</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= 406 RedAO= T EigKep= 9.44D-04 NBF= 406</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406</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= 363 363 363 363 363 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">-1946.49909658536</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1945.15551060626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.343585979096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1946.66741105615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.511900449893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.32642135128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.659010295129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.34359399050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017172639220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.41468041249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071086421991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.41937658578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004696173291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.41993884141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000562255624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42028596526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347123851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42035246169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066496429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42037420819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021746507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42054577413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171565933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42055498834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009214217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42054913412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005854227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42055672802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007593906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42055705629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42055706357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42055706435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42055706452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1947.42055706452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1947.42055706</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">1.938701188667e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.189906479453e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.342502064335e+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=      518716 IEndB=      518716 NGot=   939524096 MDV=   939187263</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939187263 LenY=   939021986</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= 939523096 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= 540000000 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= 3.59D-14 1.00D-09 XBig12= 6.18D+02 9.13D+00.</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= 3.59D-14 1.00D-09 XBig12= 2.14D+02 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 7.50D-01 6.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 3.78D-04 1.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">145 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 9.80D-08 3.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.79D-11 3.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 3.64D-15 3.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 878 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 335.64 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">404.731 17.934 327.799 -11.425 42.769 274.391</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">652.795 43.115 564.041 -28.736 110.214 575.130</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">PT12569.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-28T22:03:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-76.53690 -18.78756 -18.76609 -18.76172 -18.74214 -14.09939 -14.08008 -14.07641 -14.07289 -14.05838 -14.04808 -14.04601 -14.04278 -14.03128 -10.08571 -10.06332 -10.03670 -9.96545 -9.95407 -9.93028 -9.91771 -9.91726 -9.91693 -9.91568 -9.90898 -9.90788 -9.90778 -9.90662 -9.90517 -9.89957 -9.88761 -9.88528 -9.88440 -9.87857 -9.87632 -6.50553 -4.72247 -4.72139 -4.72105 -1.02133 -1.00158 -0.97496 -0.95303 -0.93715 -0.92832 -0.90677 -0.88016 -0.86150 -0.84390 -0.80994 -0.79717 -0.77363 -0.76585 -0.75418 -0.73090 -0.68761 -0.68258 -0.67732 -0.66961 -0.65393 -0.64847 -0.63762 -0.60995 -0.59167 -0.57067 -0.57034 -0.56734 -0.56467 -0.55733 -0.55282 -0.54566 -0.53616 -0.52359 -0.52107 -0.50810 -0.50238 -0.50097 -0.49355 -0.48996 -0.47024 -0.46655 -0.46131 -0.44820 -0.43725 -0.42944 -0.41544 -0.41406 -0.41058 -0.40547 -0.39978 -0.39796 -0.39336 -0.38963 -0.38599 -0.37889 -0.37670 -0.37562 -0.37116 -0.36385 -0.36156 -0.35369 -0.35093 -0.34272 -0.32866 -0.31924 -0.31891 -0.31485 -0.30471 -0.29742 -0.29704 -0.28991 -0.28320 -0.28253 -0.28164 -0.27933 -0.27533 -0.26978 -0.26081 -0.25665 -0.25394 -0.24929 -0.24198 -0.23659 -0.22667 -0.22523 -0.22051 -0.20400 -0.20016 -0.18801 -0.16217</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="276">-0.06041 -0.05031 -0.04731 -0.03969 -0.03650 -0.03395 -0.03206 -0.02580 -0.01871 -0.01463 -0.00295 0.01181 0.02783 0.04035 0.04669 0.05730 0.05970 0.06530 0.07411 0.08472 0.08669 0.09397 0.09695 0.10342 0.10570 0.11542 0.11674 0.12103 0.12190 0.12550 0.12642 0.13294 0.13519 0.13610 0.13856 0.14507 0.14864 0.14933 0.15371 0.15801 0.16217 0.16966 0.17188 0.18071 0.19332 0.19474 0.20463 0.20659 0.21171 0.21453 0.21580 0.22000 0.22583 0.22688 0.23967 0.24090 0.24748 0.25039 0.25761 0.26087 0.26393 0.26715 0.27385 0.28066 0.28118 0.28393 0.28657 0.28990 0.29641 0.29848 0.30474 0.30793 0.31045 0.31617 0.32230 0.32361 0.32883 0.33180 0.33325 0.33998 0.34404 0.34843 0.35083 0.35334 0.35395 0.35526 0.36354 0.36818 0.36836 0.37184 0.37554 0.37781 0.37945 0.38108 0.38333 0.39042 0.39087 0.39420 0.39486 0.39802 0.40224 0.40324 0.40545 0.41386 0.41531 0.41733 0.42088 0.42360 0.42780 0.43098 0.43328 0.43517 0.44173 0.44468 0.45054 0.45190 0.45603 0.46253 0.46362 0.46884 0.46990 0.47384 0.47658 0.48583 0.49056 0.49331 0.50145 0.51085 0.51647 0.52030 0.53056 0.53841 0.55305 0.55563 0.56852 0.57699 0.58057 0.58340 0.59396 0.59784 0.60350 0.60534 0.61127 0.61375 0.62296 0.63218 0.63945 0.64183 0.64361 0.64834 0.65427 0.66188 0.66439 0.67554 0.67782 0.68621 0.69760 0.70474 0.70928 0.71356 0.73230 0.73707 0.75016 0.75669 0.76124 0.76914 0.77735 0.78555 0.78965 0.80199 0.80538 0.81279 0.82063 0.82604 0.83670 0.85319 0.85663 0.86851 0.87882 0.88840 0.89254 0.90047 0.90188 0.90338 0.91539 0.92273 0.93135 0.93532 0.94556 0.94993 0.95649 0.95754 0.97539 0.98154 0.98825 0.99427 1.01213 1.01548 1.02423 1.03631 1.04756 1.05223 1.06529 1.06920 1.08281 1.09451 1.11280 1.12363 1.12679 1.13763 1.15255 1.17260 1.18028 1.20383 1.22831 1.23726 1.24231 1.26587 1.28325 1.29699 1.30193 1.31963 1.34684 1.35499 1.38766 1.39768 1.43473 1.45676 1.47431 1.48558 1.49977 1.50363 1.52583 1.60855 1.66419 1.68217 1.70296 4.64681 4.68828 4.77689 6.27099 22.26543 22.27804 22.29945 22.31028 22.34136 22.36743 22.52912 22.53906 22.54587 22.55564 22.56242 22.57980 22.62403 22.63404 22.65815 22.66045 22.67050 22.69919 22.75898 22.76874 22.79791 31.39003 31.41202 31.42533 31.44274 31.45826 31.48997 31.49427 31.50653 31.53490 41.48653 41.50550 41.52787 41.54173 166.63887</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">P O O O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C C C H H 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">1.391419 -0.530814 -0.311236 -0.256674 -0.311300 -0.824226 -0.749962 -0.813621 -0.403880 -0.372640 -0.392057 -0.375896 -0.371639 -0.375400 0.409464 0.253308 0.422539 0.476302 0.447617 0.468972 -0.422160 -0.422704 -0.419553 -0.343124 -0.367826 -0.346234 -0.194089 -0.200386 -0.194766 -0.207501 -0.214783 -0.205391 -0.261575 -0.271121 -0.264041 0.350935 0.369401 0.400909 0.321715 0.412962 0.330416 0.309085 0.302679 0.311227 0.222408 0.216821 0.222962 0.232941 0.298664 0.233742 0.226657 0.217247 0.224719 0.227272 0.220155 0.221680 0.231285 0.220960 0.228136</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">P O O O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.391419 -0.530814 -0.311236 -0.256674 -0.311300 -0.473291 -0.380561 -0.412711 -0.082165 0.040322 -0.061640 -0.066811 -0.068960 -0.064174 0.409464 0.253308 0.422539 0.476302 0.447617 0.468972 -0.199752 -0.205882 -0.196592 -0.110183 -0.069163 -0.112492 0.032568 0.016861 0.029953 0.019771 0.005372 0.016289 -0.030290 -0.050161 -0.035906</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">2.83617851e+00 1.02495786e+00 6.59534283e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.04730925e+02 1.79344786e+01 3.27798529e+02 -1.14253462e+01 4.27687630e+01 2.74390566e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.9387 -3.8978 -0.0011 0.0001 0.0013 4.0696 10.5414 12.8086 13.1385</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">9.8286 12.7609 13.1182 17.9875 23.7628 29.9822 36.2102 41.1020 45.2595 56.0423 60.8391 74.4678 75.7760 81.7838 108.2206 131.2437 138.5347 149.4295 162.6710 187.6758 193.3460 213.7307 222.1005 227.7032 238.5188 242.4038 246.2269 253.7892 294.7090 299.2435 321.3241 336.2754 344.8399 374.2188 395.4525 406.2124 406.6148 409.5040 418.0219 428.8001 431.1354 445.2803 474.2847 484.2548 500.4020 511.7700 512.3257 513.1404 520.0244 534.3659 594.2745 612.8437 613.1266 613.7603 621.4045 633.3202 635.0468 685.5243 693.0211 693.3042 698.0459 705.6136 712.2026 718.1471 725.3185 742.2941 755.2270 758.3279 758.9926 774.7301 788.9681 813.7206 822.1210 824.1806 826.6738 827.2494 827.9239 836.4636 847.1829 867.5469 887.9529 889.3885 900.1791 961.2801 962.6849 963.1263 968.1329 979.8449 980.1001 981.6102 981.9586 982.7657 984.6656 987.8297 993.6581 1022.8857 1023.1021 1023.4435 1062.4621 1084.4347 1085.7198 1087.2029 1165.4061 1168.4059 1170.4353 1171.6274 1173.7330 1180.7981 1182.8870 1184.9808 1189.3030 1217.0165 1234.9641 1245.9370 1300.8096 1309.4952 1310.3889 1315.2150 1318.0263 1322.9920 1326.9913 1382.9186 1384.9161 1384.9372 1400.9343 1431.5887 1433.3550 1433.8426 1439.7703 1464.9915 1476.4001 1484.3529 1485.8108 1488.5706 1493.8719 1495.3197 1498.3025 1536.7242 1598.1354 1599.9959 1604.1393 1609.7877 1617.9639 1618.4533 1622.7805 1642.9153 1663.3110 3087.6615 3112.5910 3118.0637 3119.0232 3124.7724 3128.9984 3131.9305 3136.4668 3142.4715 3143.9105 3148.0643 3155.1982 3155.4914 3163.2409 3169.3834 3171.0824 3285.3168 3505.3304 3506.1397 3508.0224 3509.7650 3517.5614 3524.7315 3531.2089</array>
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