<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003846</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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="O"
                        id="a1"
                        x3="2.5291"
                        y3="1.3956"
                        z3="-2.3212"/>
                  <atom elementType="O" id="a2" x3="5.9076" y3="4.1528" z3="0.2175"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.1841"
                        y3="-0.4969"
                        z3="-0.9867"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.3575"
                        y3="-0.7216"
                        z3="1.0692"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.0770"
                        y3="1.0235"
                        z3="2.3526"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.8090"
                        y3="-1.1004"
                        z3="2.0674"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.5737"
                        y3="0.1492"
                        z3="3.2352"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.9803"
                        y3="-1.1212"
                        z3="3.1042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.5131"
                        y3="-1.1651"
                        z3="0.1910"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8470"
                        y3="-2.4922"
                        z3="0.4666"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2208"
                        y3="-1.0660"
                        z3="-1.9280"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6707"
                        y3="-3.6289"
                        z3="-0.1142"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7627"
                        y3="0.7399"
                        z3="-1.3095"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1867"
                        y3="-0.6256"
                        z3="-1.6252"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7280"
                        y3="1.2620"
                        z3="-0.3189"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0792"
                        y3="-5.0063"
                        z3="0.1953"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9845"
                        y3="0.5078"
                        z3="0.8290"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4384"
                        y3="0.7087"
                        z3="-1.3384"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.2125"
                        y3="-1.5603"
                        z3="-1.6367"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7814"
                        y3="0.1863"
                        z3="-1.0665"/>
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                        id="a21"
                        x3="4.3708"
                        y3="2.4871"
                        z3="-0.5292"/>
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                        x3="4.8979"
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                        z3="1.7694"/>
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                        x3="2.9684"
                        y3="-6.1231"
                        z3="-0.3292"/>
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                        x3="-1.7423"
                        y3="1.1168"
                        z3="-1.0576"/>
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                        x3="-2.5165"
                        y3="-1.1522"
                        z3="-1.3561"/>
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                        x3="-4.1341"
                        y3="0.6098"
                        z3="-0.7759"/>
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                        x3="5.2781"
                        y3="2.9627"
                        z3="0.4164"/>
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                        id="a28"
                        x3="5.5418"
                        y3="2.2192"
                        z3="1.5648"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.6415"
                        y3="0.6126"
                        z3="0.5258"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.9444"
                        y3="1.0252"
                        z3="-1.8354"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.9510"
                        y3="1.0281"
                        z3="0.7663"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.2541"
                        y3="1.4407"
                        z3="-1.5947"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.8412"
                        y3="0.1920"
                        z3="1.6469"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.7575"
                        y3="1.4421"
                        z3="-0.2939"/>
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                        id="a35"
                        x3="0.8149"
                        y3="-2.5291"
                        z3="0.1187"/>
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                        id="a36"
                        x3="1.7938"
                        y3="-2.6146"
                        z3="1.5568"/>
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                        id="a37"
                        x3="1.2958"
                        y3="-2.1542"
                        z3="-1.9634"/>
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                        id="a38"
                        x3="1.4640"
                        y3="-0.7223"
                        z3="-2.9417"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.7853"
                        y3="-3.5178"
                        z3="-1.1982"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.6881"
                        y3="-3.5788"
                        z3="0.2964"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.0840"
                        y3="-5.0911"
                        z3="-0.2563"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.9569"
                        y3="-5.1242"
                        z3="1.2782"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.3261"
                        y3="1.4728"
                        z3="-1.3256"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.0193"
                        y3="-2.6052"
                        z3="-1.8619"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.1747"
                        y3="3.0773"
                        z3="-1.4206"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.1137"
                        y3="0.4286"
                        z3="2.6706"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.9610"
                        y3="-6.0837"
                        z3="0.1309"/>
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                        id="a48"
                        x3="3.0892"
                        y3="-6.0511"
                        z3="-1.4147"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.5266"
                        y3="-7.0980"
                        z3="-0.1005"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.9324"
                        y3="2.1643"
                        z3="-0.8352"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.3149"
                        y3="-1.8905"
                        z3="-1.3668"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.2470"
                        y3="2.5786"
                        z3="2.3093"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.5707"
                        y3="1.0314"
                        z3="-2.8570"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.3607"
                        y3="1.0355"
                        z3="1.7739"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.8820"
                        y3="1.7630"
                        z3="-2.4202"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.7772"
                        y3="1.7655"
                        z3="-0.1067"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.4995"
                        y3="4.3261"
                        z3="0.9696"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-1.9226"
                        y3="0.4322"
                        z3="3.9596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a57" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a25" 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 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
               </bondArray>
               <formula concise="C 26 H 24 N 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.3171999999996</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/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,30,33H,2-3,8,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,32,34,30,31,10,18,19,24,25,28,22,21,11,14,20,27,26,29,15,17,9,33,13,4,5,6,7,8,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,31.2,34.1/rA:58O1ONN2N2N2NN2C3CCCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s3s4;s9;s3;s10;s1s3;s11;s13;s12;s4s15;s14;s14;;s15;s17;s16;s18s20;s19s20;s20;s2s21;s22s27;s26;s26;s29;s30;s5s6s29;s31s32;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s22;s23;s23;s23;s24;s25;s28;s30;s31;s32;s34;s2;s7;/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-29873.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=000003846.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000003846</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="58">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="58">0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 25 26 26 27 28 29 29 30 30 31 31 32 32 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">13 27 57 9 11 13 9 17 7 33 8 33 8 58 10 12 35 36 14 37 38 16 39 40 15 18 19 17 21 23 41 42 22 24 43 25 44 24 25 26 27 45 28 46 47 48 49 50 51 29 30 28 52 31 33 32 53 34 54 34 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.228 1.3609 0.9726 1.3935 1.4621 1.4031 1.2965 1.4008 1.3404 1.3317 1.3275 1.3595 1.3403 1.0143 1.5102 1.5192 1.0898 1.0983 1.5056 1.0914 1.0977 1.5307 1.0957 1.0983 1.4784 1.3878 1.3878 1.3972 1.3994 1.5209 1.0962 1.0961 1.3996 1.3948 1.081 1.3949 1.0862 1.3949 1.3949 1.4469 1.3941 1.0869 1.3957 1.0876 1.0948 1.0946 1.0945 1.0876 1.0875 1.3971 1.397 1.3933 1.0866 1.3947 1.4402 1.395 1.0878 1.3949 1.0877 1.3948 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">27 9 9 11 9 7 8 5 5 8 6 3 3 4 9 9 9 12 12 35 3 3 3 14 14 37 10 10 10 16 16 39 1 1 3 11 11 18 13 13 17 12 12 12 23 23 41 4 4 15 14 14 24 14 14 25 24 24 25 15 15 27 17 17 28 16 16 16 47 47 48 18 18 20 19 19 20 20 20 29 2 2 21 22 22 27 26 26 31 26 26 32 29 29 34 30 30 34 5 5 6 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 3 3 3 4 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">57 11 13 13 17 33 33 8 58 58 7 4 10 10 12 35 36 35 36 36 14 37 38 37 38 38 16 39 40 39 40 40 3 15 15 18 19 19 17 21 21 23 41 42 41 42 42 15 22 22 24 43 43 25 44 44 25 26 26 27 45 45 28 46 46 47 48 49 48 49 49 20 50 50 20 51 51 29 30 30 21 28 28 27 52 52 31 33 33 32 53 53 34 54 54 34 55 55 6 29 29 32 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">108.9219 120.8646 121.3172 117.8182 118.3974 99.0408 105.7398 116.1027 121.9589 121.9384 104.5291 124.2093 118.13 117.6606 110.4011 112.9051 107.4831 111.4765 108.8056 105.4993 111.8752 111.3278 109.0681 111.2502 107.5343 105.4878 112.7362 111.0434 108.9784 109.3725 108.8708 105.5665 125.5743 119.1864 115.2392 119.4959 119.4936 121.0106 118.6668 120.5569 120.7763 111.4155 109.7038 109.8564 109.386 109.084 107.3009 122.1701 118.9617 118.8682 119.5018 123.6283 116.868 119.49 121.2072 119.3028 119.9993 119.9936 120.0071 119.7141 121.0475 119.2384 120.5969 120.1959 119.2072 111.0229 110.9918 110.2437 108.3222 108.0729 108.0811 119.9949 119.1014 120.9036 120.0035 119.06 120.9364 121.8193 118.487 119.6937 120.0147 119.9717 120.0136 120.0308 119.2341 120.7351 120.1487 121.5249 118.3264 120.1507 120.9754 118.874 120.0125 121.0239 118.9636 120.0048 120.0026 119.9926 114.5876 123.301 122.1113 119.9897 120.0151 119.9952</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="152">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">57 57 11 11 13 13 9 9 9 13 13 13 9 9 11 11 17 17 9 9 33 33 7 7 33 8 8 5 58 3 3 3 4 4 4 9 9 9 35 35 35 36 36 36 3 3 37 37 38 38 10 10 10 39 39 39 40 40 40 1 1 3 3 11 11 19 19 11 11 18 18 13 13 21 21 13 13 17 17 12 12 12 41 41 41 42 42 42 4 4 15 15 14 14 43 43 14 14 44 44 25 25 26 26 24 24 26 26 24 24 25 25 15 15 45 45 17 17 46 46 20 20 30 30 20 20 29 29 2 2 21 21 26 26 33 33 26 26 31 31 26 26 53 53 29 29 54 54 30 30 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 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="152">27 27 9 9 9 9 11 11 11 11 11 11 13 13 13 13 9 9 17 17 7 7 33 33 8 33 33 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 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 28 28 28 28 31 31 31 31 33 33 33 33 32 32 32 32 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">21 28 4 10 4 10 14 37 38 14 37 38 1 15 1 15 3 10 15 22 8 58 6 29 7 5 29 6 6 12 35 36 12 35 36 16 39 40 16 39 40 16 39 40 18 19 18 19 18 19 23 41 42 23 41 42 23 41 42 17 21 17 21 24 43 24 43 25 44 25 44 4 22 4 22 27 45 27 45 47 48 49 47 48 49 47 48 49 28 46 28 46 20 50 20 50 20 51 20 51 18 50 18 50 19 51 19 51 29 30 29 30 2 28 2 28 27 52 27 52 31 33 31 33 32 53 32 53 22 52 22 52 34 54 34 54 5 6 5 6 34 55 34 55 32 56 32 56 31 56 31 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">-179.9723 -0.0374 179.9527 0.0044 -0.0518 180.0 89.991 -35.1812 -151.1746 -90.0047 144.823 28.8297 -179.8798 0.0139 0.1159 -179.9904 0.0427 179.9912 0.0023 179.9842 -0.0344 179.9232 0.0201 -179.9238 -0.0197 -0.0005 179.9441 0.036 -179.9215 89.9547 -35.5803 -151.5078 -89.997 144.468 28.5405 177.1369 -59.7305 56.1422 -56.5241 66.6085 -177.5188 59.41 -177.4574 -61.5847 44.9924 -134.985 170.2076 -9.7698 -74.7465 105.2761 -176.6883 62.0341 -55.6881 59.2531 -62.0244 -179.7466 -55.6323 -176.9098 65.368 179.9278 -0.0864 0.0269 -179.9873 -179.9878 0.5346 -0.0107 -179.4883 179.9977 -0.0961 0.0206 179.9269 -0.0365 179.9815 179.9778 -0.0042 -179.9892 0.0049 -0.0037 179.9903 60.4351 -60.1078 -179.8315 -178.1024 61.3548 -58.369 -61.0157 178.4415 58.7178 -179.9734 0.015 0.0092 179.9976 -0.0019 -179.9078 179.5105 -0.3954 -0.0179 -179.9854 -179.9259 0.1065 0.0045 179.9086 -179.9674 -0.0633 0.0055 179.9724 179.9774 -0.0557 -89.9766 90.0099 90.0515 -89.962 179.9418 0.0069 -0.0524 -179.9873 -0.0061 -179.9898 -179.9946 0.0216 179.9918 -0.0377 0.0055 179.976 -179.9941 0.0117 -0.0074 179.9985 -179.937 0.0465 -0.002 179.9815 0.0032 179.9683 -179.9683 -0.0031 89.9601 -89.9797 -90.0689 89.9913 0.0006 -179.9896 179.9949 0.0047 -0.01 179.991 -179.9758 0.0252 0.0081 -179.9929 179.9983 -0.0027</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">328</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 31878 NPrTT= 164664 LenC2= 24723 LenP2D= 73425.</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= 388 RedAO= T EigKep= 4.07D-04 NBF= 388</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 24 out of a maximum of 328</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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="318">2.40138 2.65422 1.86940 2.67156 2.82574 2.71179 2.50881 2.65108 2.58097 2.60258 2.55830 2.65357 2.62373 1.92686 2.86264 2.94099 2.08618 2.08493 2.88054 2.08202 2.08860 2.92080 2.09705 2.09254 2.78235 2.67934 2.67479 2.70604 2.67438 2.91699 2.09630 2.09496 2.68802 2.66128 2.06978 2.66733 2.07417 2.69047 2.68021 2.83368 2.65330 2.06594 2.64867 2.06682 2.09032 2.09079 2.08871 2.07148 2.06310 2.70679 2.68958 2.69618 2.07498 2.68980 2.79045 2.66280 2.06994 2.65923 2.06920 2.67029 2.07000 2.06923 1.93893 2.13118 2.13123 2.02074 2.07212 1.77213 1.87905 2.00465 2.14195 2.13656 1.82181 2.14631 2.08389 2.05240 1.96982 1.94645 1.85278 1.92317 1.89151 1.87555 1.99287 1.90085 1.82778 1.93336 1.91132 1.89272 1.95409 1.93105 1.89529 1.90670 1.91663 1.85757 2.10805 2.17293 2.00220 2.10818 2.10572 2.06869 2.08043 2.09086 2.11187 1.96626 1.90896 1.90362 1.91427 1.91366 1.85365 2.13390 2.07819 2.07110 2.10072 2.08867 2.09366 2.11534 2.08958 2.07825 2.06147 2.06967 2.14997 2.08081 2.09211 2.11026 2.10238 2.06165 2.11916 1.93770 1.93947 1.94320 1.87842 1.88146 1.88083 2.11698 2.08658 2.07953 2.10305 2.09066 2.08946 2.18842 2.03853 2.05443 2.04647 2.13268 2.10404 2.09617 2.09341 2.09360 2.08805 2.17158 2.02245 2.13328 2.06160 2.08821 2.12055 2.06724 2.09538 2.08832 2.09286 2.10201 1.94707 2.12352 2.21047 2.08161 2.09600 2.10557 -3.14124 0.00123 -3.13359 0.04567 -0.00184 -3.10577 1.38897 -0.78204 -2.80380 -1.74337 2.36881 0.34705 -3.12240 0.01661 0.00994 -3.13424 -0.00986 3.09471 0.00558 -3.13536 -0.00332 3.13055 0.00836 3.08425 0.00792 -0.01078 -3.08266 -0.00297 -3.13687 1.51450 -0.66148 -2.69912 -1.59144 2.51577 0.47813 3.11340 -1.03840 0.99426 -0.98116 1.15023 -3.10029 1.06655 -3.08524 -1.05259 0.92832 -2.25105 3.08187 -0.09751 -1.11451 1.98930 -3.13237 1.01713 -1.00325 1.00556 -1.12813 3.13468 -1.02558 3.12392 1.10354 3.11890 -0.01461 -0.01999 3.12968 3.10909 -0.01496 0.00449 -3.11955 -3.11365 0.02218 -0.00900 3.12683 0.00994 -3.13230 -3.13983 0.00111 3.13470 -0.00671 0.00134 -3.14008 1.04360 -1.04645 3.13997 -3.10890 1.08424 -1.01252 -1.07984 3.11330 1.01654 3.13849 -0.00181 -0.00247 3.14042 0.00775 3.13466 3.13175 -0.02453 0.00128 -3.13495 -3.13458 0.01237 -0.01527 3.14095 -3.08990 0.06633 0.01072 -3.13623 3.08204 -0.06490 -2.15166 0.92372 1.06051 -2.14729 3.14000 -0.00246 -0.00178 3.13895 0.00140 -3.14071 -3.14153 -0.00045 3.06774 -0.02132 -0.00709 -3.09615 -3.08699 0.06902 -0.00636 -3.13355 -3.14138 0.00072 0.00111 -3.13997 0.01421 -3.12215 3.10765 -0.02872 2.38258 -0.83519 -0.70826 2.35715 0.01301 -3.12799 3.13998 -0.00101 -0.00764 3.13331 3.12865 -0.01360 -0.00585 3.13639 3.13514 -0.00580</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000025 0.000005 0.005520 0.001269</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">-3.560814e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 25 26 26 27 28 29 29 30 30 31 31 32 32 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">13 27 57 9 11 13 9 17 7 33 8 33 8 58 10 12 35 36 14 37 38 16 39 40 15 18 19 17 21 23 41 42 22 24 43 25 44 24 25 26 27 45 28 46 47 48 49 50 51 29 30 28 52 31 33 32 53 34 54 34 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.2707 1.4045 0.9892 1.4137 1.4953 1.435 1.3276 1.4029 1.3658 1.3772 1.3538 1.4042 1.3884 1.0197 1.5149 1.5563 1.104 1.1033 1.5243 1.1017 1.1052 1.5456 1.1097 1.1073 1.4724 1.4179 1.4155 1.432 1.4152 1.5436 1.1093 1.1086 1.4224 1.4083 1.0953 1.4115 1.0976 1.4237 1.4183 1.4995 1.4041 1.0932 1.4016 1.0937 1.1062 1.1064 1.1053 1.0962 1.0917 1.4324 1.4233 1.4268 1.098 1.4234 1.4766 1.4091 1.0954 1.4072 1.095 1.4131 1.0954 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">27 9 9 11 9 7 8 5 5 8 6 3 3 4 9 9 9 12 12 35 3 3 3 14 14 37 10 10 10 16 16 39 1 1 3 11 11 18 13 13 17 12 12 12 23 23 41 4 4 15 14 14 24 14 14 25 24 24 25 15 15 27 17 17 28 16 16 16 47 47 48 18 18 20 19 19 20 20 20 29 2 2 21 22 22 27 26 26 31 26 26 32 29 29 34 30 30 34 5 5 6 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 3 3 3 4 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">57 11 13 13 17 33 33 8 58 58 7 4 10 10 12 35 36 35 36 36 14 37 38 37 38 38 16 39 40 39 40 40 3 15 15 18 19 19 17 21 21 23 41 42 41 42 42 15 22 22 24 43 43 25 44 44 25 26 26 27 45 45 28 46 46 47 48 49 48 49 49 20 50 50 20 51 51 29 30 30 21 28 28 27 52 52 31 33 33 32 53 53 34 54 54 34 55 55 6 29 29 32 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">111.0947 122.1136 122.1094 115.7749 118.724 101.535 107.6578 114.8576 122.7241 122.4168 104.3845 122.9745 119.4002 117.5914 112.8671 111.5201 106.1531 110.1926 108.3752 107.46 114.1842 108.9131 104.7208 110.7719 109.5104 108.4464 111.9618 110.6428 108.5916 109.2451 109.8139 106.4306 120.7812 124.5006 114.718 120.792 120.6483 118.5253 119.2007 119.7963 121.0013 112.6568 109.3759 109.0703 109.6784 109.6456 106.2061 122.2625 119.0718 118.6657 120.3629 119.6697 119.9597 121.2019 119.7239 119.0734 118.1134 118.5822 123.1853 119.2221 119.8692 120.9087 120.4572 118.1249 121.4179 111.0207 111.123 111.3377 107.626 107.8005 107.7642 121.2949 119.5514 119.1485 120.4955 119.787 119.7169 125.3899 116.7978 117.7088 117.2535 122.195 120.5514 120.1021 119.9435 119.9544 119.637 124.4251 115.8747 122.2292 118.1207 119.645 121.4997 118.444 120.0556 119.6519 119.9104 120.4376 111.5619 121.6668 126.6489 119.2666 120.0912 120.6421</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="151">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">57 57 11 11 13 13 9 9 9 13 13 13 9 9 11 11 17 17 9 9 33 33 7 7 33 8 8 5 58 3 3 3 4 4 4 9 9 9 35 35 35 36 36 36 3 3 37 37 38 38 10 10 10 39 39 39 40 40 40 1 1 3 3 11 11 19 19 11 11 18 18 13 13 21 21 13 13 17 17 12 12 12 41 41 41 42 42 42 4 4 15 15 14 14 43 43 14 14 44 44 25 25 26 26 24 24 26 26 24 24 25 25 15 15 45 45 17 17 46 46 20 20 30 30 20 20 29 29 2 2 21 21 26 26 33 33 26 26 31 31 26 26 53 53 29 29 54 54 30 30 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">27 27 9 9 9 9 11 11 11 11 11 11 13 13 13 13 9 9 17 17 7 7 33 33 8 33 33 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 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 28 28 28 28 31 31 31 31 33 33 33 33 32 32 32 32 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">21 28 4 10 4 10 14 37 38 14 37 38 1 15 1 15 3 10 15 22 8 58 6 29 7 5 29 6 6 12 35 36 12 35 36 16 39 40 16 39 40 16 39 40 18 19 18 19 18 19 23 41 42 23 41 42 23 41 42 17 21 17 21 24 43 24 43 25 44 25 44 4 22 4 22 27 45 27 45 47 48 49 47 48 49 47 48 49 28 46 28 46 20 50 20 50 20 51 20 51 18 50 18 50 19 51 19 51 29 30 29 30 2 28 2 28 27 52 27 52 31 33 31 33 32 53 32 53 22 52 22 52 34 54 34 54 5 6 5 6 34 55 34 55 32 56 32 56 31 56 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">-179.9837 0.0653 -179.5478 2.6216 -0.1068 -177.9373 79.6186 -44.7717 -160.6109 -99.8556 135.7541 19.9148 -178.902 0.9466 0.5723 -179.5792 -0.558 177.3094 0.3144 -179.6479 -0.1957 179.3659 0.4808 176.7103 0.4478 -0.6146 -176.6144 -0.163 -179.726 86.7378 -37.9421 -154.6851 -91.2087 144.1114 27.3683 178.3741 -59.5055 56.9576 -56.2248 65.8956 -177.6413 61.0999 -176.7797 -60.3165 53.2404 -128.9244 176.6321 -5.5326 -63.8018 114.0334 -179.4599 58.2905 -57.4697 57.6242 -64.6255 179.6143 -58.7502 179.0002 63.24 178.7027 -0.8362 -1.1394 179.3217 178.142 -0.8516 0.2617 -178.7319 -178.4006 1.2619 -0.5171 179.1454 0.5684 -179.4692 -179.8984 0.064 179.6063 -0.3841 0.0758 -179.9146 59.7855 -59.9644 179.899 -178.1355 62.1146 -58.0219 -61.879 178.3711 58.2345 179.8219 -0.103 -0.1418 179.9333 0.4412 179.6005 179.4318 -1.4089 0.0717 -179.6246 -179.593 0.7107 -0.8756 179.9617 -177.0353 3.8021 0.6172 -179.6862 176.5874 -3.7161 -123.3096 52.892 60.7381 -123.0603 179.9081 -0.14 -0.1016 179.8503 0.0801 -179.9492 -179.9975 -0.0268 175.7628 -1.2235 -0.4074 -177.3937 -176.8662 3.9594 -0.3635 -179.5379 -179.987 0.0422 0.0635 -179.9072 0.8148 -178.8848 178.0522 -1.6475 136.5019 -47.8699 -40.5869 135.0413 0.7449 -179.2213 179.9072 -0.059 -0.4372 179.5256 179.2577 -0.7795 -0.3356 179.7018 179.6304</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="2.5291"
                                 y3="1.3956"
                                 z3="-2.3212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="5.9076" y3="4.1528" z3="0.2175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.1841"
                                 y3="-0.4969"
                                 z3="-0.9867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.3575"
                                 y3="-0.7216"
                                 z3="1.0692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.0770"
                                 y3="1.0235"
                                 z3="2.3526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.8090"
                                 y3="-1.1004"
                                 z3="2.0674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.5737"
                                 y3="0.1492"
                                 z3="3.2352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.9803"
                                 y3="-1.1212"
                                 z3="3.1042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.5131"
                                 y3="-1.1651"
                                 z3="0.1910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8470"
                                 y3="-2.4922"
                                 z3="0.4666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2208"
                                 y3="-1.0660"
                                 z3="-1.9280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6707"
                                 y3="-3.6289"
                                 z3="-0.1142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7627"
                                 y3="0.7399"
                                 z3="-1.3095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.1867"
                                 y3="-0.6256"
                                 z3="-1.6252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.7280"
                                 y3="1.2620"
                                 z3="-0.3189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.0792"
                                 y3="-5.0063"
                                 z3="0.1953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9845"
                                 y3="0.5078"
                                 z3="0.8290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.4384"
                                 y3="0.7087"
                                 z3="-1.3384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.2125"
                                 y3="-1.5603"
                                 z3="-1.6367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.7814"
                                 y3="0.1863"
                                 z3="-1.0665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.3708"
                                 y3="2.4871"
                                 z3="-0.5292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.8979"
                                 y3="0.9979"
                                 z3="1.7694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.9684"
                                 y3="-6.1231"
                                 z3="-0.3292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.7423"
                                 y3="1.1168"
                                 z3="-1.0576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.5165"
                                 y3="-1.1522"
                                 z3="-1.3561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.1341"
                                 y3="0.6098"
                                 z3="-0.7759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.2781"
                                 y3="2.9627"
                                 z3="0.4164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.5418"
                                 y3="2.2192"
                                 z3="1.5648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.6415"
                                 y3="0.6126"
                                 z3="0.5258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.9444"
                                 y3="1.0252"
                                 z3="-1.8354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.9510"
                                 y3="1.0281"
                                 z3="0.7663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.2541"
                                 y3="1.4407"
                                 z3="-1.5947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.8412"
                                 y3="0.1920"
                                 z3="1.6469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.7575"
                                 y3="1.4421"
                                 z3="-0.2939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.8149"
                                 y3="-2.5291"
                                 z3="0.1187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.7938"
                                 y3="-2.6146"
                                 z3="1.5568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.2958"
                                 y3="-2.1542"
                                 z3="-1.9634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.4640"
                                 y3="-0.7223"
                                 z3="-2.9417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.7853"
                                 y3="-3.5178"
                                 z3="-1.1982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.6881"
                                 y3="-3.5788"
                                 z3="0.2964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.0840"
                                 y3="-5.0911"
                                 z3="-0.2563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.9569"
                                 y3="-5.1242"
                                 z3="1.2782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.3261"
                                 y3="1.4728"
                                 z3="-1.3256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.0193"
                                 y3="-2.6052"
                                 z3="-1.8619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.1747"
                                 y3="3.0773"
                                 z3="-1.4206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.1137"
                                 y3="0.4286"
                                 z3="2.6706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.9610"
                                 y3="-6.0837"
                                 z3="0.1309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.0892"
                                 y3="-6.0511"
                                 z3="-1.4147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.5266"
                                 y3="-7.0980"
                                 z3="-0.1005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.9324"
                                 y3="2.1643"
                                 z3="-0.8352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.3149"
                                 y3="-1.8905"
                                 z3="-1.3668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.2470"
                                 y3="2.5786"
                                 z3="2.3093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.5707"
                                 y3="1.0314"
                                 z3="-2.8570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.3607"
                                 y3="1.0355"
                                 z3="1.7739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.8820"
                                 y3="1.7630"
                                 z3="-2.4202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.7772"
                                 y3="1.7655"
                                 z3="-0.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.4995"
                                 y3="4.3261"
                                 z3="0.9696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.9226"
                                 y3="0.4322"
                                 z3="3.9596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a57" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a58" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a25" 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 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 24 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.3171999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,30,33H,2-3,8,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,32,34,30,31,10,18,19,24,25,28,22,21,11,14,20,27,26,29,15,17,9,33,13,4,5,6,7,8,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,31.2,34.1/rA:58O1ONN2N2N2NN2C3CCCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s3s4;s9;s3;s10;s1s3;s11;s13;s12;s4s15;s14;s14;;s15;s17;s16;s18s20;s19s20;s20;s2s21;s22s27;s26;s26;s29;s30;s5s6s29;s31s32;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s22;s23;s23;s23;s24;s25;s28;s30;s31;s32;s34;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1620688 0.0674967 0.0590057</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-14.06286 -14.04190 -13.99178 -10.00623 -9.98229 -9.97364 -9.97070 -9.94416 -9.93939 -9.92181 -9.92021 -9.91799 -9.91794 -9.91585 -9.91216 -9.91115 -9.91070 -9.90922 -9.90821 -9.90697 -9.90665 -9.90642 -9.90443 -9.90266 -9.90148 -9.89934 -9.89557 -9.89131 -9.87967 -1.10112 -1.00179 -0.98224 -0.92171 -0.90607 -0.85123 -0.84676 -0.80764 -0.79155 -0.78753 -0.74303 -0.73317 -0.71107 -0.70616 -0.69956 -0.68710 -0.68563 -0.66863 -0.64770 -0.64415 -0.61610 -0.61419 -0.59859 -0.56792 -0.56727 -0.56178 -0.55591 -0.55496 -0.53724 -0.52857 -0.52818 -0.52134 -0.50664 -0.48788 -0.47229 -0.46844 -0.46006 -0.45279 -0.43320 -0.43170 -0.42474 -0.42264 -0.42097 -0.41181 -0.40661 -0.40540 -0.39141 -0.39028 -0.38941 -0.38376 -0.38202 -0.37859 -0.37535 -0.36610 -0.36545 -0.35882 -0.34677 -0.34418 -0.34077 -0.33660 -0.33359 -0.33035 -0.32673 -0.31420 -0.31241 -0.30997 -0.30865 -0.30755 -0.30623 -0.30266 -0.29513 -0.28672 -0.28301 -0.27770 -0.27719 -0.25067 -0.24404 -0.23852 -0.23736 -0.23223 -0.23171 -0.22579 -0.21599 -0.21501 -0.19219</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="269">-0.08002 -0.07454 -0.05560 -0.05069 -0.04110 -0.03867 -0.03322 -0.01840 -0.00780 0.03080 0.03152 0.04442 0.06740 0.08097 0.08142 0.09017 0.09333 0.09680 0.10149 0.10456 0.11112 0.11747 0.12008 0.12525 0.12861 0.13299 0.13400 0.13992 0.14114 0.14415 0.14738 0.14967 0.15233 0.15526 0.16110 0.16306 0.16618 0.16680 0.16892 0.17329 0.17850 0.18343 0.18906 0.18943 0.19248 0.19535 0.20812 0.20913 0.21213 0.21796 0.22167 0.22299 0.22544 0.22992 0.23332 0.24265 0.24572 0.24890 0.25451 0.26128 0.26588 0.26749 0.27107 0.27213 0.27536 0.27635 0.28206 0.28359 0.29121 0.29411 0.29880 0.30257 0.30427 0.30818 0.31068 0.31711 0.31929 0.32451 0.33118 0.33211 0.33384 0.33735 0.33877 0.34219 0.34573 0.35326 0.35407 0.35720 0.36503 0.36707 0.36835 0.37623 0.37729 0.38192 0.38297 0.38431 0.38643 0.38886 0.39876 0.40264 0.40714 0.40873 0.41348 0.41834 0.41933 0.42269 0.42420 0.43127 0.43533 0.44209 0.44531 0.45013 0.45155 0.45277 0.45693 0.46025 0.46449 0.46909 0.47659 0.48051 0.48486 0.49337 0.49577 0.49906 0.50773 0.50973 0.51428 0.51802 0.52572 0.52683 0.53565 0.54577 0.54894 0.55153 0.55640 0.56724 0.57524 0.57609 0.58188 0.59563 0.59772 0.61479 0.62366 0.63053 0.63364 0.63789 0.64189 0.65170 0.65276 0.66664 0.66846 0.67443 0.67924 0.68959 0.69770 0.70010 0.70481 0.70576 0.70770 0.72299 0.72460 0.73840 0.75262 0.75893 0.76652 0.76781 0.78226 0.79160 0.79603 0.82746 0.82907 0.84504 0.85117 0.86217 0.87254 0.87684 0.89069 0.90055 0.90615 0.92433 0.92624 0.93705 0.94272 0.94724 0.95952 0.97092 0.98083 0.98837 0.99505 1.00958 1.01680 1.02229 1.03330 1.03573 1.04547 1.05228 1.05550 1.06744 1.08293 1.08867 1.09715 1.10235 1.10807 1.12204 1.12609 1.13087 1.15550 1.16934 1.17397 1.18186 1.18902 1.20193 1.21095 1.22795 1.23641 1.25383 1.26184 1.27810 1.29462 1.30564 1.31420 1.32378 1.37117 1.38493 1.40001 1.42542 1.44541 1.45410 1.49563 1.49730 1.51491 1.54682 1.57368 1.73635 1.74697 22.27988 22.32390 22.43949 22.46714 22.50537 22.52709 22.56416 22.57194 22.57664 22.58382 22.59092 22.61286 22.62187 22.62359 22.65956 22.67550 22.68467 22.69245 22.69491 22.70417 22.71353 22.72807 22.74850 22.80569 22.81659 22.82759 31.29485 31.41843 31.46747 31.51335 31.51779 31.57936 41.51885 41.58986</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="388">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="388">-18.80134 -18.74016 -14.12396 -14.08605 -14.06536 -14.06286 -14.04190 -13.99178 -10.00623 -9.98229 -9.97364 -9.97070 -9.94416 -9.93939 -9.92181 -9.92021 -9.91799 -9.91794 -9.91585 -9.91216 -9.91115 -9.91070 -9.90922 -9.90821 -9.90697 -9.90665 -9.90642 -9.90443 -9.90266 -9.90148 -9.89934 -9.89557 -9.89131 -9.87967 -1.10112 -1.00179 -0.98224 -0.92171 -0.90607 -0.85123 -0.84676 -0.80764 -0.79155 -0.78753 -0.74303 -0.73317 -0.71107 -0.70616 -0.69956 -0.68710 -0.68563 -0.66863 -0.64770 -0.64415 -0.61610 -0.61419 -0.59859 -0.56792 -0.56727 -0.56178 -0.55591 -0.55496 -0.53724 -0.52857 -0.52818 -0.52134 -0.50664 -0.48788 -0.47229 -0.46844 -0.46006 -0.45279 -0.43320 -0.43170 -0.42474 -0.42264 -0.42097 -0.41181 -0.40661 -0.40540 -0.39141 -0.39028 -0.38941 -0.38376 -0.38202 -0.37859 -0.37535 -0.36610 -0.36545 -0.35882 -0.34677 -0.34418 -0.34077 -0.33660 -0.33359 -0.33035 -0.32673 -0.31420 -0.31241 -0.30997 -0.30865 -0.30755 -0.30623 -0.30266 -0.29513 -0.28672 -0.28301 -0.27770 -0.27719 -0.25067 -0.24404 -0.23852 -0.23736 -0.23223 -0.23171 -0.22579 -0.21599 -0.21501 -0.19219 -0.08002 -0.07454 -0.05560 -0.05069 -0.04110 -0.03867 -0.03322 -0.01840 -0.00780 0.03080 0.03152 0.04442 0.06740 0.08097 0.08142 0.09017 0.09333 0.09680 0.10149 0.10456 0.11112 0.11747 0.12008 0.12525 0.12861 0.13299 0.13400 0.13992 0.14114 0.14415 0.14738 0.14967 0.15233 0.15526 0.16110 0.16306 0.16618 0.16680 0.16892 0.17329 0.17850 0.18343 0.18906 0.18943 0.19248 0.19535 0.20812 0.20913 0.21213 0.21796 0.22167 0.22299 0.22544 0.22992 0.23332 0.24265 0.24572 0.24890 0.25451 0.26128 0.26588 0.26749 0.27107 0.27213 0.27536 0.27635 0.28206 0.28359 0.29121 0.29411 0.29880 0.30257 0.30427 0.30818 0.31068 0.31711 0.31929 0.32451 0.33118 0.33211 0.33384 0.33735 0.33877 0.34219 0.34573 0.35326 0.35407 0.35720 0.36503 0.36707 0.36835 0.37623 0.37729 0.38192 0.38297 0.38431 0.38643 0.38886 0.39876 0.40264 0.40714 0.40873 0.41348 0.41834 0.41933 0.42269 0.42420 0.43127 0.43533 0.44209 0.44531 0.45013 0.45155 0.45277 0.45693 0.46025 0.46449 0.46909 0.47659 0.48051 0.48486 0.49337 0.49577 0.49906 0.50773 0.50973 0.51428 0.51802 0.52572 0.52683 0.53565 0.54577 0.54894 0.55153 0.55640 0.56724 0.57524 0.57609 0.58188 0.59563 0.59772 0.61479 0.62366 0.63053 0.63364 0.63789 0.64189 0.65170 0.65276 0.66664 0.66846 0.67443 0.67924 0.68959 0.69770 0.70010 0.70481 0.70576 0.70770 0.72299 0.72460 0.73840 0.75262 0.75893 0.76652 0.76781 0.78226 0.79160 0.79603 0.82746 0.82907 0.84504 0.85117 0.86217 0.87254 0.87684 0.89069 0.90055 0.90615 0.92433 0.92624 0.93705 0.94272 0.94724 0.95952 0.97092 0.98083 0.98837 0.99505 1.00958 1.01680 1.02229 1.03330 1.03573 1.04547 1.05228 1.05550 1.06744 1.08293 1.08867 1.09715 1.10235 1.10807 1.12204 1.12609 1.13087 1.15550 1.16934 1.17397 1.18186 1.18902 1.20193 1.21095 1.22795 1.23641 1.25383 1.26184 1.27810 1.29462 1.30564 1.31420 1.32378 1.37117 1.38493 1.40001 1.42542 1.44541 1.45410 1.49563 1.49730 1.51491 1.54682 1.57368 1.73635 1.74697 22.27988 22.32390 22.43949 22.46714 22.50537 22.52709 22.56416 22.57194 22.57664 22.58382 22.59092 22.61286 22.62187 22.62359 22.65956 22.67550 22.68467 22.69245 22.69491 22.70417 22.71353 22.72807 22.74850 22.80569 22.81659 22.82759 31.29485 31.41843 31.46747 31.51335 31.51779 31.57936 41.51885 41.58986</array>
                     <matrix cols="388"
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                                 x3="-0.42907"
                                 y3="0.848962"
                                 z3="-1.3851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.050985"
                                 y3="-1.504505"
                                 z3="-1.455779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.762004"
                                 y3="0.17974"
                                 z3="-0.934736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.846184"
                                 y3="2.550165"
                                 z3="-0.956212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.326104"
                                 y3="1.262365"
                                 z3="1.533042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.695125"
                                 y3="-6.027466"
                                 z3="0.074002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.76122"
                                 y3="1.182846"
                                 z3="-1.073392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.385614"
                                 y3="-1.172491"
                                 z3="-1.138232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.174358"
                                 y3="0.607412"
                                 z3="-0.668501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.816461"
                                 y3="3.048296"
                                 z3="-0.071983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.058015"
                                 y3="2.403674"
                                 z3="1.177715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.970056"
                                 y3="0.193093"
                                 z3="0.448142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.734878"
                                 y3="1.562648"
                                 z3="-1.562394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.268932"
                                 y3="0.745931"
                                 z3="0.630594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.028203"
                                 y3="2.092126"
                                 z3="-1.382114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.516151"
                                 y3="-0.744917"
                                 z3="1.494374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.802642"
                                 y3="1.683305"
                                 z3="-0.273137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.945453"
                                 y3="-2.16821"
                                 z3="0.301297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.015554"
                                 y3="-2.188824"
                                 z3="1.723036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.494707"
                                 y3="-1.968373"
                                 z3="-2.006173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.613421"
                                 y3="-0.4511"
                                 z3="-2.949444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.773144"
                                 y3="-3.451318"
                                 z3="-1.005794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.757585"
                                 y3="-3.45536"
                                 z3="0.471918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.945284"
                                 y3="-4.728861"
                                 z3="0.208983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.943382"
                                 y3="-4.749248"
                                 z3="1.675072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.3213"
                                 y3="1.639112"
                                 z3="-1.495816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.786849"
                                 y3="-2.557886"
                                 z3="-1.615037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.654614"
                                 y3="3.040886"
                                 z3="-1.914171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.493571"
                                 y3="0.751307"
                                 z3="2.485401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.734973"
                                 y3="-6.080962"
                                 z3="0.447399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.733904"
                                 y3="-6.060707"
                                 z3="-1.031216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.164762"
                                 y3="-6.933293"
                                 z3="0.420223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.033627"
                                 y3="2.233568"
                                 z3="-0.920467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.133194"
                                 y3="-1.962465"
                                 z3="-1.043558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.818114"
                                 y3="2.802498"
                                 z3="1.862455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.135239"
                                 y3="1.87848"
                                 z3="-2.422921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.852993"
                                 y3="0.429237"
                                 z3="1.500968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.427081"
                                 y3="2.816159"
                                 z3="-2.100839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.807685"
                                 y3="2.088008"
                                 z3="-0.114689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.181507"
                                 y3="4.464456"
                                 z3="0.215413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.253317"
                                 y3="-1.79999"
                                 z3="4.409185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a57" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a58" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a25" 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 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 24 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.3171999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,30,33H,2-3,8,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,32,34,30,31,10,18,19,24,25,28,22,21,11,14,20,27,26,29,15,17,9,33,13,4,5,6,7,8,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,31.2,34.1/rA:58O1ONN2N2N2NN2C3CCCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s3s4;s9;s3;s10;s1s3;s11;s13;s12;s4s15;s14;s14;;s15;s17;s16;s18s20;s19s20;s20;s2s21;s22s27;s26;s26;s29;s30;s5s6s29;s31s32;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s22;s23;s23;s23;s24;s25;s28;s30;s31;s32;s34;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1636811 0.0596963 0.0509664</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= 359 359 360 360 360 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 31878 NPrTT= 164664 LenC2= 23999 LenP2D= 70935.</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= 388 RedAO= T EigKep= 4.72D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 357 357 358 358 359 MxSgAt= 58 MxSgA2= 58.</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">-1481.55455445604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1480.91004594043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.644508515612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.71929406148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.190751878948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.92259774846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.203303686973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.07648269582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153884947362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.10121041832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024727722498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13197621854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030765800221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13337799649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001401777958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13349483586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116839363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13353783747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043001614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13349415343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043684046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13346580950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028343922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13351799207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052182566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13353143747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013445397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13353439518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002957716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13353463379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13353465060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13353465121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13353465145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.13353465139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</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">-1482.13353465</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">1.477551345580e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.007237198754e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.802630152982e+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=      474954 IEndB=      474954 NGot=   402653184 MDV=   402345803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345803 LenY=   402194818</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.30793776e-01 -6.44252828e-02 9.53754887e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.022549000 0.018290525 -0.056097014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004229862 0.024528567 -0.017591874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004547935 -0.002928918 -0.008059412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015808531 0.007315465 0.019140734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009407202 0.024877746 0.004652098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013645968 -0.027166132 -0.008970513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033018678 0.016223494 0.036350463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010620657 -0.031906594 0.023001884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021610797 -0.016548746 0.001134860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000701927 0.006728089 0.007950247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005331524 0.001144386 -0.013717272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003913416 -0.009792417 0.001322532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029425270 0.001342088 0.039591265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021573725 -0.010041528 -0.002892970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007265860 -0.002757506 -0.008989753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001986045 0.002700912 -0.001969082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943138 -0.014637047 0.013451225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007780826 0.017329743 0.004771187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008925466 -0.007793144 -0.001084883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006480790 -0.003393628 0.001606311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000311798 0.009698204 -0.009693615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011159906 0.003638138 0.013869612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000788809 -0.005471309 -0.000099767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005863660 0.008150215 0.000377132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003303542 -0.012711130 -0.003276987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011013988 0.003982399 -0.005596833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010454633 -0.011485355 -0.005222168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000513284 -0.016423298 0.015632329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010801764 0.005859148 -0.002413398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005495422 0.002862629 -0.009177073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010878056 0.002898423 0.004712315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006567560 0.003371397 -0.008552652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020677386 0.005984235 -0.033449040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011404163 0.003486421 0.002626983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008223567 0.000756468 -0.004954649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002335526 0.001266623 0.003637194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002002999 -0.005273696 0.002852499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006888446 0.005784804 -0.003178430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000276011 0.000274969 -0.009371349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005380463 0.001219256 0.002889467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008260260 -0.000238268 -0.001717311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002293325 0.000861306 0.007489703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009390804 0.001218837 -0.002315191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003146200 -0.006540764 -0.001383376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002550383 0.000412376 -0.004529122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001543321 -0.004913811 0.002311907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006711706 -0.000236920 0.002198600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001859358 -0.000353504 -0.007296726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000929740 -0.007668570 0.000315197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003500559 0.004242034 0.001627073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005754371 -0.001372148 0.001498223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005437731 0.003149648 0.005329562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004896070 -0.001186037 -0.003274026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324770 -0.000900199 0.005676988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003864172 0.001985442 -0.004994123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006086773 0.001916519 0.001261138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011034334 0.008198942 0.009055699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002961157 0.000041220 0.003534185</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056097014</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011400096</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">-1482.17384297461</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17386757827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024603658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17386516419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002414081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17386792373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002759547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17386796537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17386797995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17386798088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17386798091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17386798096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1482.17386798</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">1.475049075209e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.871183393095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.703857609471e+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=      474954 IEndB=      474954 NGot=   402653184 MDV=   402345803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345803 LenY=   402194818</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="388">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="388">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="388">-18.799968 -18.739853 -14.125851 -14.093041 -14.071136 -14.061789 -14.051339 -13.994443 -10.007551 -9.985997 -9.985356 -9.978118 -9.946404 -9.943720 -9.938880 -9.933046 -9.926811 -9.925017 -9.920237 -9.919379 -9.918870 -9.918036 -9.916884 -9.916487 -9.914152 -9.911282 -9.907481 -9.907334 -9.904100 -9.904094 -9.903655 -9.899898 -9.894809 -9.883349 -1.067825 -0.978217 -0.958246 -0.901859 -0.890241 -0.836369 -0.831612 -0.794842 -0.782004 -0.776679 -0.731808 -0.723042 -0.706069 -0.701060 -0.693731 -0.680114 -0.676088 -0.660410 -0.641782 -0.638416 -0.608984 -0.606361 -0.592504 -0.563619 -0.561305 -0.556901 -0.549428 -0.543186 -0.534149 -0.523060 -0.519643 -0.511444 -0.500013 -0.480134 -0.461551 -0.452162 -0.450476 -0.447081 -0.433705 -0.423263 -0.420349 -0.415060 -0.409774 -0.405994 -0.402456 -0.397961 -0.391254 -0.388009 -0.381473 -0.376689 -0.373495 -0.372157 -0.369457 -0.362581 -0.358252 -0.353704 -0.343507 -0.340474 -0.338323 -0.336693 -0.334139 -0.325726 -0.321787 -0.316691 -0.309532 -0.308144 -0.307382 -0.304476 -0.301898 -0.298835 -0.291084 -0.286820 -0.283391 -0.280152 -0.276856 -0.256750 -0.245480 -0.241181 -0.235034 -0.233054 -0.225391 -0.218597 -0.215401 -0.208678 -0.189797 -0.092576 -0.078813 -0.072065 -0.061887 -0.057406 -0.037607 -0.031283 -0.012667 -0.010675 0.024005 0.026040 0.032927 0.067349 0.077326 0.081357 0.085327 0.088725 0.091986 0.095300 0.102548 0.110239 0.117035 0.118664 0.122860 0.123989 0.125934 0.128628 0.132697 0.138450 0.139202 0.145557 0.147989 0.148924 0.151096 0.156514 0.156967 0.159969 0.162169 0.166572 0.169488 0.171978 0.177926 0.181846 0.184222 0.187462 0.189442 0.191071 0.200257 0.205050 0.208459 0.210810 0.216647 0.219632 0.225308 0.230519 0.232193 0.238567 0.247732 0.251227 0.252307 0.258091 0.260893 0.262077 0.266263 0.267782 0.273427 0.276751 0.282959 0.285939 0.292613 0.294135 0.296786 0.300311 0.303579 0.309445 0.313921 0.315135 0.320114 0.322995 0.324526 0.332316 0.334684 0.336260 0.337437 0.346441 0.351215 0.352877 0.355663 0.357949 0.360704 0.365901 0.367612 0.368907 0.374956 0.377339 0.378000 0.382373 0.386644 0.387999 0.392904 0.395443 0.396654 0.403308 0.407819 0.410625 0.414187 0.416184 0.420467 0.424614 0.428928 0.430427 0.434867 0.437088 0.440996 0.443537 0.445630 0.452444 0.456360 0.461869 0.465959 0.473046 0.477752 0.482572 0.486934 0.490319 0.490925 0.499810 0.505182 0.514739 0.518157 0.525438 0.526868 0.535825 0.541054 0.545207 0.557621 0.563562 0.573842 0.578000 0.588826 0.592918 0.598932 0.607521 0.614891 0.615527 0.621774 0.624751 0.627288 0.633898 0.637888 0.647093 0.661397 0.667803 0.672832 0.675227 0.686724 0.696398 0.697356 0.700548 0.716997 0.721875 0.735818 0.742804 0.758802 0.765867 0.771557 0.789700 0.797152 0.812985 0.818070 0.836881 0.845967 0.857846 0.864449 0.873448 0.878846 0.887088 0.890745 0.910607 0.920868 0.931729 0.937258 0.943211 0.949586 0.957363 0.963882 0.973883 0.978963 0.982291 0.997104 1.011408 1.021529 1.033079 1.033792 1.040868 1.046525 1.061012 1.064464 1.073728 1.078698 1.079185 1.093280 1.099991 1.114384 1.127823 1.129683 1.150016 1.156456 1.169878 1.176279 1.178987 1.191278 1.200112 1.206443 1.225057 1.240996 1.250573 1.269773 1.289350 1.300927 1.307319 1.322992 1.339474 1.358019 1.386087 1.430382 1.435202 1.460499 1.483475 1.488202 1.502984 1.537354 1.575651 1.724977 1.751510 22.276523 22.314594 22.433572 22.457046 22.495109 22.518088 22.558163 22.562227 22.566940 22.576149 22.585880 22.607258 22.613772 22.622678 22.649789 22.663991 22.668020 22.674387 22.679764 22.690756 22.705435 22.711158 22.733375 22.777256 22.778424 22.797692 31.276234 31.399305 31.453297 31.509224 31.514590 31.572332 41.513361 41.583524</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="388">29.116855 29.117189 22.044211 22.048081 22.047009 22.044855 22.045476 22.044880 15.955343 15.951577 15.956049 15.956857 15.953516 15.956219 15.954048 15.954021 15.951781 15.954723 15.955109 15.954059 15.954193 15.955537 15.954117 15.955638 15.954139 15.953159 15.954106 15.954112 15.953948 15.955161 15.953870 15.958324 15.958818 15.957643 1.927306 2.580751 2.311828 2.094737 2.286978 1.967432 1.971836 1.576286 1.647717 1.557933 1.408921 1.587341 1.639304 1.654707 1.615154 1.627708 1.607162 1.608497 1.894128 1.728806 1.767485 1.624649 1.649776 1.548444 1.568830 1.564759 1.646276 1.567377 1.562815 1.243180 1.616792 1.563016 1.530058 1.162261 1.454246 1.360678 1.397348 1.400783 1.440573 1.105754 1.315002 1.313812 1.343366 1.359476 1.328007 1.409808 1.269700 1.278549 1.120589 1.238131 1.294711 1.439383 1.291503 1.484783 1.442407 1.578303 1.517138 1.357702 1.506403 1.562154 1.667954 1.218491 1.440116 1.289017 1.250966 1.655657 1.786251 1.594396 1.525680 1.409136 1.237374 1.516753 1.059674 1.546129 1.999591 2.096882 1.293336 1.379565 1.733718 1.293568 1.277308 1.784893 2.106055 1.710323 1.796521 2.256978 1.694195 1.704104 1.767920 1.453351 1.427176 1.541900 1.825688 1.877493 1.970453 1.486953 1.669825 1.285571 1.626289 1.132834 1.417858 1.429849 1.603319 1.671142 1.593629 1.326966 1.958442 1.387365 1.939097 1.621796 1.508512 1.220222 1.326447 1.587643 1.641421 1.430216 1.522550 1.492281 1.416755 1.491454 1.396958 1.367680 1.380921 1.372728 1.532159 1.534423 1.266603 1.708244 1.154932 1.600243 1.360609 1.505226 1.401175 1.412416 1.551911 1.507703 1.194055 1.227060 1.293608 1.481557 1.742895 1.417695 1.552872 1.389226 1.858578 1.651618 1.439118 1.592709 1.755918 1.667376 1.265055 1.474093 1.482461 1.543615 1.694311 1.692683 1.573023 1.606067 1.645974 1.527218 1.985925 1.602240 1.661213 1.726256 1.823211 1.495071 1.690355 1.752775 1.786010 1.889701 1.811145 1.760088 1.563503 1.942651 1.854212 1.881938 1.707850 1.773243 2.000042 1.919341 1.711468 1.776994 1.754144 1.832557 1.815786 1.851773 1.854417 1.994517 2.132687 2.066272 2.116269 2.071521 1.906011 2.149463 1.965801 1.874304 2.325884 1.994480 2.003003 2.220424 2.190759 2.235780 2.246172 2.196433 1.965258 2.087947 2.153030 2.496171 2.352234 2.108371 2.190471 2.215891 2.282775 1.888555 2.228992 2.093613 1.873516 2.192753 2.250834 2.235377 2.136055 2.121268 1.876958 1.896000 1.905247 2.033601 2.012551 2.375073 2.131089 2.638758 3.104344 2.599539 2.420988 2.924045 2.480540 2.149533 1.963334 2.387997 2.315134 2.232444 2.349471 2.508172 2.193349 2.303735 2.279508 2.270321 2.251106 2.351300 2.426480 2.352056 2.325631 2.525543 2.419953 2.442826 2.458935 2.487432 2.544945 2.685587 2.615994 2.814468 2.437369 2.679352 2.899118 2.669498 2.885046 2.914172 2.919583 2.766069 2.718531 2.795524 2.741576 2.979652 2.944783 2.914141 2.966913 2.963184 2.819999 2.832001 2.888268 2.893041 2.929572 2.911542 2.846690 2.915846 2.682945 2.787193 2.882861 2.712942 2.772711 2.613046 2.752914 2.873533 3.047020 2.681066 2.826458 3.058849 2.880022 2.772475 2.829641 2.886075 2.991063 2.814383 2.829969 3.116124 2.759495 2.871142 3.186081 3.849147 3.101156 2.952919 3.532130 2.955293 3.434237 3.314889 3.242517 3.469085 3.119815 3.774088 5.052571 5.195195 57.411683 57.407886 57.406449 57.409731 57.410525 57.413688 57.409062 57.404145 57.404789 57.408778 57.409602 57.404877 57.406178 57.400826 57.404298 57.377311 57.391153 57.394188 57.396612 57.385541 57.397026 57.397430 57.399088 57.382225 57.383480 57.384240 80.111692 80.065292 80.057982 80.053623 80.072488 80.067743 105.845431 105.842124</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.475049075209D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29975.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-12T07:09:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="388">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="388">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="388">1.13242 0.85924 0.96659 0.85336 1.16253 1.16481 1.08515 0.39065 0.34935 0.26217 1.13224 0.85948 0.94778 0.88242 1.17163 1.12425 1.18845 0.37080 0.34675 0.38161 1.15919 0.83091 0.82762 0.70892 1.06535 1.01832 1.01646 0.29926 0.11970 0.12321 1.15965 0.83032 0.88171 0.72468 0.91958 0.97149 1.07811 0.10325 0.08113 0.24582 1.16004 0.82990 0.91761 0.80422 0.90067 1.08760 0.86036 0.14935 0.20734 0.06204 1.16002 0.82989 0.91815 0.78546 0.91089 1.07336 0.87614 0.21289 0.19552 0.11230 1.15935 0.83083 0.86696 0.67359 1.08420 0.93313 1.05252 0.32456 0.15714 0.27788 1.16024 0.82974 0.93850 0.81028 0.88100 0.94674 0.95377 0.17255 0.14232 0.17702 1.17438 0.81398 0.77518 0.30418 0.84690 0.89400 0.81886 0.10974 0.00544 0.15882 1.17418 0.81405 0.72387 0.66816 0.91391 0.85702 0.94343 0.15000 0.07116 0.22712 1.17418 0.81406 0.72669 0.72675 0.84869 0.94478 0.89788 0.07759 0.23399 0.18398 1.17426 0.81421 0.72814 0.59531 0.90383 0.86064 0.91277 0.16201 0.03697 0.17707 1.17438 0.81383 0.78610 0.19906 0.83505 0.83584 0.87709 0.14322 0.12386 0.08840 1.17433 0.81391 0.75807 0.33734 0.90173 0.92981 0.78886 -0.14818 -0.27714 0.17995 1.17425 0.81372 0.75044 0.45735 0.85182 0.90593 0.89192 0.11907 -0.04740 -0.06473 1.17426 0.81427 0.72648 0.58913 0.89704 0.86007 0.91914 0.14126 0.04822 0.18401 1.17427 0.81381 0.76150 0.35347 0.85846 0.85358 0.91448 0.10082 0.06782 0.04900 1.17431 0.81391 0.75197 0.54509 0.94592 0.93419 0.76836 0.10161 0.10165 0.20891 1.17433 0.81398 0.74985 0.54288 0.92899 0.93480 0.78077 0.08721 0.20204 0.24730 1.17426 0.81376 0.75259 0.43951 0.92461 0.92900 0.79566 -0.14263 -0.19190 0.20729 1.17426 0.81399 0.74575 0.57220 0.83806 0.90124 0.91616 0.16602 0.17561 0.18537 1.17436 0.81397 0.75435 0.53690 0.82938 0.89116 0.90785 0.15216 0.08929 0.20785 1.17421 0.81433 0.72645 0.67166 0.90648 0.89982 0.91788 0.19402 0.17836 0.21494 1.17435 0.81389 0.75109 0.55954 0.92279 0.94146 0.76768 0.04335 0.21143 0.23269 1.17435 0.81392 0.75150 0.55376 0.93742 0.92575 0.76979 0.14185 0.10298 0.21917 1.17428 0.81368 0.75718 0.42054 0.91895 0.79599 0.92511 -0.09577 0.19139 -0.08043 1.17437 0.81396 0.77710 0.27368 0.84911 0.78805 0.93535 0.06391 0.04307 -0.05782 1.17430 0.81407 0.74729 0.53414 0.86197 0.90280 0.88982 0.23792 0.15597 0.10402 1.17421 0.81380 0.75780 0.35345 0.91950 0.83008 0.91327 -0.09128 0.16875 -0.15894 1.17435 0.81395 0.75447 0.52522 0.90960 0.78158 0.94253 0.05710 0.21580 0.21258 1.17436 0.81393 0.75562 0.54036 0.90703 0.77683 0.94745 0.06342 0.21644 0.19705 1.17439 0.81410 0.75698 0.51465 0.91504 0.77285 0.93514 0.06191 0.22218 0.07072 1.17426 0.81364 0.78090 0.45414 0.87136 0.84833 0.91068 0.16239 0.11793 0.05882 1.17437 0.81412 0.75555 0.52042 0.92808 0.78079 0.91909 0.15276 0.22227 -0.03024 0.51978 0.22669 0.51185 0.23532 0.51994 0.22774 0.50780 0.20679 0.52120 0.28301 0.51573 0.25257 0.51945 0.28217 0.51868 0.27205 0.51978 0.20863 0.52105 0.23877 0.50845 0.19598 0.51602 0.22138 0.51501 0.26883 0.51559 0.27297 0.51560 0.26198 0.51841 0.22763 0.51811 0.22810 0.51839 0.25391 0.51828 0.21953 0.51872 0.22568 0.52019 0.24128 0.52001 0.24257 0.49365 0.14924 0.48702 0.15395</matrix>
                  </module>
               </property>
               <property>
                  <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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C 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="58">-0.226277 -0.405413 -0.168942 0.004255 0.020870 -0.074630 -0.360156 -0.012161 0.098511 -0.542893 -0.628586 -0.365203 0.123167 0.541324 0.147623 -0.353861 0.052777 -0.345919 -0.462145 0.297873 -0.488659 -0.357254 -0.698169 -0.418272 -0.390491 0.179081 0.339222 -0.422295 0.319349 -0.387178 -0.392496 -0.237971 -0.192429 -0.237202 0.253530 0.252839 0.252312 0.285414 0.195790 0.231699 0.198376 0.209275 0.271593 0.240187 0.295568 0.262603 0.216161 0.211441 0.222422 0.253959 0.253797 0.227706 0.262189 0.255597 0.238535 0.237413 0.357114 0.359028</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-14.06179 -14.05134 -13.99444 -10.00755 -9.98600 -9.98536 -9.97812 -9.94640 -9.94372 -9.93888 -9.93305 -9.92681 -9.92502 -9.92024 -9.91938 -9.91887 -9.91804 -9.91688 -9.91649 -9.91415 -9.91128 -9.90748 -9.90733 -9.90410 -9.90409 -9.90365 -9.89990 -9.89481 -9.88335 -1.06783 -0.97822 -0.95825 -0.90186 -0.89024 -0.83637 -0.83161 -0.79484 -0.78200 -0.77668 -0.73181 -0.72304 -0.70607 -0.70106 -0.69373 -0.68011 -0.67609 -0.66041 -0.64178 -0.63842 -0.60898 -0.60636 -0.59250 -0.56362 -0.56131 -0.55690 -0.54943 -0.54319 -0.53415 -0.52306 -0.51964 -0.51144 -0.50001 -0.48013 -0.46155 -0.45216 -0.45048 -0.44708 -0.43370 -0.42326 -0.42035 -0.41506 -0.40977 -0.40599 -0.40246 -0.39796 -0.39125 -0.38801 -0.38147 -0.37669 -0.37349 -0.37216 -0.36946 -0.36258 -0.35825 -0.35370 -0.34351 -0.34047 -0.33832 -0.33669 -0.33414 -0.32573 -0.32179 -0.31669 -0.30953 -0.30814 -0.30738 -0.30448 -0.30190 -0.29884 -0.29108 -0.28682 -0.28339 -0.28015 -0.27686 -0.25675 -0.24548 -0.24118 -0.23503 -0.23305 -0.22539 -0.21860 -0.21540 -0.20868 -0.18980</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="388">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</array>
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="388">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="388">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="388">1.13251 0.85918 0.96997 0.87002 1.17226 1.16925 1.03719 0.40526 0.39203 0.25738 1.13231 0.85943 0.94923 0.89959 1.14356 1.12281 1.18696 0.35777 0.36922 0.40597 1.15929 0.83087 0.82794 0.74179 1.03726 1.02107 0.99806 0.28597 0.18693 0.12814 1.15971 0.83029 0.88319 0.74578 0.90984 0.94832 1.08601 0.08772 0.10516 0.27527 1.16011 0.82989 0.91695 0.82463 0.91549 0.94234 0.95415 0.26448 0.15239 0.07076 1.16011 0.82983 0.91864 0.82188 0.88860 0.91826 1.01361 0.25897 0.13696 0.18589 1.15944 0.83085 0.86773 0.69060 1.06897 0.94555 1.01457 0.35856 0.19650 0.22664 1.16042 0.82962 0.94759 0.84461 0.89663 1.01072 0.81577 0.25280 0.22798 0.02684 1.17446 0.81401 0.77707 0.32500 0.84393 0.87747 0.80254 0.09633 0.02289 0.13902 1.17422 0.81406 0.72188 0.68799 0.91028 0.84564 0.93528 0.14916 0.06111 0.20583 1.17425 0.81408 0.72619 0.73821 0.82688 0.93920 0.89362 0.07168 0.23678 0.17080 1.17433 0.81423 0.72694 0.61511 0.89923 0.84255 0.90425 0.16949 0.04038 0.17410 1.17449 0.81385 0.78562 0.24095 0.83390 0.80934 0.85847 0.13426 0.12770 0.07732 1.17440 0.81398 0.75636 0.38308 0.88551 0.92211 0.77596 -0.13358 -0.30370 0.18869 1.17429 0.81378 0.74838 0.47362 0.85541 0.88534 0.88786 0.09427 -0.00289 -0.11528 1.17430 0.81429 0.72491 0.60672 0.89255 0.84985 0.90910 0.14907 0.03931 0.17684 1.17434 0.81386 0.76078 0.39368 0.85476 0.83958 0.89850 0.08266 0.08700 0.05434 1.17437 0.81398 0.74958 0.57723 0.92754 0.92655 0.76539 0.10105 0.11464 0.22161 1.17437 0.81400 0.74868 0.56775 0.91584 0.92797 0.77448 0.10523 0.19106 0.25641 1.17435 0.81387 0.74979 0.47594 0.89131 0.92434 0.78705 -0.12326 -0.22833 0.23112 1.17431 0.81400 0.74740 0.58221 0.84017 0.87323 0.92235 0.15787 0.17366 0.18184 1.17439 0.81400 0.75448 0.54750 0.83466 0.86610 0.91119 0.13748 0.09753 0.19885 1.17426 0.81436 0.72458 0.68675 0.90668 0.88285 0.91126 0.21010 0.16551 0.21945 1.17439 0.81394 0.74998 0.57776 0.91308 0.93359 0.76317 0.04770 0.19175 0.24607 1.17440 0.81394 0.75514 0.56490 0.92967 0.92831 0.75093 0.13059 0.10333 0.19704 1.17437 0.81376 0.75184 0.48629 0.89030 0.83435 0.86376 -0.09501 0.10266 -0.03851 1.17446 0.81400 0.77365 0.33177 0.83831 0.77374 0.91701 0.06480 0.06296 -0.04513 1.17435 0.81411 0.74764 0.54141 0.86622 0.87861 0.88131 0.22430 0.15943 0.07892 1.17431 0.81387 0.75067 0.45282 0.90344 0.84211 0.87030 -0.10250 0.09902 -0.05135 1.17439 0.81397 0.75339 0.55630 0.90473 0.82362 0.88303 0.10112 0.17300 0.20631 1.17440 0.81397 0.75454 0.56054 0.88893 0.82652 0.89185 0.10950 0.16790 0.17018 1.17442 0.81413 0.75676 0.52827 0.89479 0.83096 0.87650 0.03678 0.20562 0.11720 1.17441 0.81374 0.77823 0.47494 0.82484 0.86354 0.87165 0.24443 0.05010 -0.01586 1.17440 0.81414 0.75450 0.53790 0.91443 0.82853 0.86662 0.15371 0.15122 0.04558 0.51274 0.24057 0.50910 0.24653 0.51561 0.24952 0.50108 0.21787 0.51508 0.29850 0.51206 0.26378 0.51383 0.28943 0.51376 0.28336 0.51398 0.22481 0.51613 0.25017 0.50505 0.20138 0.51199 0.22699 0.51060 0.27564 0.51087 0.27910 0.51099 0.26914 0.51555 0.23563 0.51251 0.21281 0.51283 0.26313 0.51506 0.22741 0.51395 0.23416 0.51536 0.25097 0.51528 0.24961 0.48477 0.15880 0.48316 0.15652</matrix>
                  </module>
               </property>
               <property>
                  <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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C 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="58">-0.265049 -0.426832 -0.217321 -0.031299 -0.031187 -0.132748 -0.359401 -0.012974 0.127275 -0.505460 -0.591680 -0.360608 0.144098 0.537198 0.185221 -0.336927 0.040509 -0.371941 -0.475791 0.303826 -0.467034 -0.336168 -0.695789 -0.411437 -0.348228 0.216184 0.294439 -0.366286 0.247300 -0.389863 -0.358335 -0.235426 -0.080036 -0.241030 0.246691 0.244376 0.234867 0.281046 0.186416 0.224153 0.196738 0.202885 0.261208 0.233699 0.293568 0.261020 0.213754 0.210024 0.219865 0.248827 0.274674 0.224042 0.257530 0.251891 0.233670 0.235107 0.356427 0.360322</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">-3.88348321e-01 -2.09627328e-01 1.58989104e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9871 -0.5328 4.0411</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1939</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-164.2595 -190.8535 -189.7472</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5133 8.7531 5.0666</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.3606 -9.2335 -8.1272 -0.5133 8.7531 5.0666</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.0203 108.7189 148.4809 41.8986 181.7234 154.0042 -87.2342 -15.3611 29.9735 111.3722</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16958.5635 -6179.7329 -2268.0970 96.2036 998.7781 -502.1590 649.9531 198.5959 368.7869 -3778.2779 -3473.6486 -1428.5599 343.7850 434.9306 -92.4490</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1482.173868</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.231E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.223E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.9071925,-6.8648448,-6.0423478,-0.3815895,6.5077416,3.7669117</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H24N6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3883483 -0.2096273 1.589891</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.78068557"
                        y3="1.3876357"
                        z3="-2.62906885">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003634 0.000003982 -0.000005376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009206 0.000016406 -0.000001812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010697 0.000003655 0.000016597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010200 0.000010420 0.000004103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018829 -0.000000147 0.000009234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000030573 0.000014467 0.000028581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010729 -0.000025586 -0.000020022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023891 0.000012798 0.000011717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004522 -0.000020637 -0.000029319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013604 0.000030725 0.000010570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020526 0.000012999 0.000010916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010451 -0.000009606 -0.000003528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006515 0.000003736 0.000009635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010151 -0.000022437 0.000002470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005274 0.000005556 -0.000008256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000391 -0.000006794 -0.000009908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013066 -0.000020187 0.000005815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000017796 0.000002301 0.000000769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013634 0.000002449 -0.000009363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009539 -0.000006501 0.000000990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007249 0.000003284 0.000007171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010684 0.000005609 0.000005601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002199 0.000008384 -0.000001170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007865 0.000004927 -0.000000844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002941 0.000015983 0.000001627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001585 0.000009853 -0.000001048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000018740 -0.000016959 -0.000007952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001765 -0.000003944 0.000009997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002544 -0.000001007 0.000003645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000775 -0.000001635 0.000002923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002440 0.000002736 -0.000004529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006226 0.000004697 -0.000007301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002291 -0.000005728 -0.000026895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000778 -0.000006456 0.000009982</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,30,33H,2-3,8,16H2,1H3">
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003846</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H24N6O2)]</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>
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            </parameterList>
            <molecule cmlx:templateRef="mol"
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                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-0.47232"/>
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                        y3="-0.87441"
                        z3="-1.95706"/>
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                        id="a12"
                        x3="2.71376"
                        y3="-3.45674"
                        z3="0.10231"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.08329"
                        y3="0.86856"
                        z3="-1.50934"/>
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                        id="a14"
                        x3="-0.05599"
                        y3="-0.50524"
                        z3="-1.57809"/>
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                        id="a15"
                        x3="4.10985"
                        y3="1.39667"
                        z3="-0.5955"/>
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                        x3="1.9949"
                        y3="-4.74345"
                        z3="0.56768"/>
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                        id="a17"
                        x3="4.33964"
                        y3="0.73579"
                        z3="0.65388"/>
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                        id="a18"
                        x3="-0.42907"
                        y3="0.84896"
                        z3="-1.3851"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.05099"
                        y3="-1.50451"
                        z3="-1.45578"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7620"
                        y3="0.17974"
                        z3="-0.93474"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.84618"
                        y3="2.55017"
                        z3="-0.95621"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.3261"
                        y3="1.26237"
                        z3="1.53304"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.69512"
                        y3="-6.02747"
                        z3="0.0740"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.76122"
                        y3="1.18285"
                        z3="-1.07339"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.38561"
                        y3="-1.17249"
                        z3="-1.13823"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.17436"
                        y3="0.60741"
                        z3="-0.6685"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.81646"
                        y3="3.0483"
                        z3="-0.07198"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.05802"
                        y3="2.40367"
                        z3="1.17772"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.97006"
                        y3="0.19309"
                        z3="0.44814"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.73488"
                        y3="1.56265"
                        z3="-1.56239"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.26893"
                        y3="0.74593"
                        z3="0.63059"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.0282"
                        y3="2.09213"
                        z3="-1.38211"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.51615"
                        y3="-0.74492"
                        z3="1.49437"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.80264"
                        y3="1.68331"
                        z3="-0.27314"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.94545"
                        y3="-2.16821"
                        z3="0.3013"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.01555"
                        y3="-2.18882"
                        z3="1.72304"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.49471"
                        y3="-1.96837"
                        z3="-2.00617"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.61342"
                        y3="-0.4511"
                        z3="-2.94944"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.77314"
                        y3="-3.45132"
                        z3="-1.00579"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.75759"
                        y3="-3.45536"
                        z3="0.47192"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.94528"
                        y3="-4.72886"
                        z3="0.20898"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.94338"
                        y3="-4.74925"
                        z3="1.67507"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.3213"
                        y3="1.63911"
                        z3="-1.49582"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.78685"
                        y3="-2.55789"
                        z3="-1.61504"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.65461"
                        y3="3.04089"
                        z3="-1.91417"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.49357"
                        y3="0.75131"
                        z3="2.4854"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.73497"
                        y3="-6.08096"
                        z3="0.4474"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.7339"
                        y3="-6.06071"
                        z3="-1.03122"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.16476"
                        y3="-6.93329"
                        z3="0.42022"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.03363"
                        y3="2.23357"
                        z3="-0.92047"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.13319"
                        y3="-1.96247"
                        z3="-1.04356"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.81811"
                        y3="2.8025"
                        z3="1.86246"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.13524"
                        y3="1.87848"
                        z3="-2.42292"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.85299"
                        y3="0.42924"
                        z3="1.50097"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.42708"
                        y3="2.81616"
                        z3="-2.10084"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.80769"
                        y3="2.08801"
                        z3="-0.11469"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.18151"
                        y3="4.46446"
                        z3="0.21541"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.25332"
                        y3="-1.79999"
                        z3="4.40918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a57" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a25" 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 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
               </bondArray>
               <formula concise="C 26 H 24 N 6 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.3171999999996</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/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,30,33H,2-3,8,16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,32,34,30,31,10,18,19,24,25,28,22,21,11,14,20,27,26,29,15,17,9,33,13,4,5,6,7,8,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,31.2,34.1/rA:58O1ONN2N2N2NN2C3CCCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s3s4;s9;s3;s10;s1s3;s11;s13;s12;s4s15;s14;s14;;s15;s17;s16;s18s20;s19s20;s20;s2s21;s22s27;s26;s26;s29;s30;s5s6s29;s31s32;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s22;s23;s23;s23;s24;s25;s28;s30;s31;s32;s34;s2;s7;/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-26909.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=000003846-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000003846</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="58">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="58">0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000137 0.000040 0.085988 0.022654</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">-8.775227e-06</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">3210.1027968045</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">912</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">119</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">119</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C26H24N6O2</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="O"
                                 id="a1"
                                 x3="-3.002641"
                                 y3="-1.831879"
                                 z3="-1.985038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.862268"
                                 y3="-3.543436"
                                 z3="0.966505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.361108"
                                 y3="0.161952"
                                 z3="-0.910995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.417342"
                                 y3="0.926167"
                                 z3="1.114994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.037745"
                                 y3="0.511903"
                                 z3="2.504376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="1.633118"
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                           <atom elementType="N"
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                           <atom elementType="N"
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                           </atom>
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                           </atom>
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                           </atom>
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                                 id="a27"
                                 x3="-6.016716"
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                              </property>
                           </atom>
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                                 id="a28"
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.015478"
                                 y3="-0.796745"
                                 z3="0.383176">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.509764"
                                 y3="-2.59678"
                                 z3="-1.190792">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.260377"
                                 y3="-1.431135"
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.751393"
                                 y3="-3.208655"
                                 z3="-0.927152">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.729604"
                                 y3="0.422886"
                                 z3="1.165014">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.634926"
                                 y3="-2.623064"
                                 z3="0.007285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.625053"
                                 y3="2.116566"
                                 z3="-0.153092">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.591378"
                                 y3="2.622376"
                                 z3="1.253057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.342782"
                                 y3="1.400147"
                                 z3="-2.306611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.677585"
                                 y3="-0.283175"
                                 z3="-2.816808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.394521"
                                 y3="3.226564"
                                 z3="-1.680246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.273819"
                                 y3="3.720827"
                                 z3="-0.218975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.369776"
                                 y3="4.551368"
                                 z3="-0.909419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.261729"
                                 y3="5.05994"
                                 z3="0.536889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.512387"
                                 y3="-2.068781"
                                 z3="-0.917986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.007806"
                                 y3="1.802064"
                                 z3="-2.168014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.984191"
                                 y3="-3.020282"
                                 z3="-0.794627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.293278"
                                 y3="0.39602"
                                 z3="2.88445">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.985169"
                                 y3="6.232668"
                                 z3="-0.92766">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.091079"
                                 y3="5.720687"
                                 z3="-2.386198">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.341435"
                                 y3="6.862521"
                                 z3="-1.234567">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.802406"
                                 y3="-2.765065"
                                 z3="-0.295889">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.313728"
                                 y3="1.104859"
                                 z3="-1.549079">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.858322"
                                 y3="-1.578875"
                                 z3="2.867401">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.825605"
                                 y3="-3.049985"
                                 z3="-1.916294">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.929811"
                                 y3="-0.972792"
                                 z3="1.39015">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.02607"
                                 y3="-4.133033"
                                 z3="-1.44674">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.601695"
                                 y3="-3.087391"
                                 z3="0.228104">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.497159"
                                 y3="-3.552174"
                                 z3="1.725086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.768543"
                                 y3="2.20902"
                                 z3="3.711892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a57" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a58" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a25" 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 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 24 N 6 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.3171999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,30,33H,2-3,8,16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,32,34,30,31,10,18,19,24,25,28,22,21,11,14,20,27,26,29,15,17,9,33,13,4,5,6,7,8,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,31.2,34.1/rA:58O1ONN2N2N2NN2C3CCCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s3s4;s9;s3;s10;s1s3;s11;s13;s12;s4s15;s14;s14;;s15;s17;s16;s18s20;s19s20;s20;s2s21;s22s27;s26;s26;s29;s30;s5s6s29;s31s32;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s22;s23;s23;s23;s24;s25;s28;s30;s31;s32;s34;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1636811 0.0596963 0.0509664</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= 31878 NPrTT= 164664 LenC2= 23999 LenP2D= 70935.</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= 388 RedAO= T EigKep= 4.72D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 357 357 357 359 359 MxSgAt= 58 MxSgA2= 58.</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">-1481.62252380885</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1480.89001381772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.732509991135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62841962441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.738405806687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.97437058629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.345950961885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.08464905911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110278472823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.16416711151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079518052391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17151966790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007352556399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17318430923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001664641325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17340424837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219939137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17342661309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022364727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17343370808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007094986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17383083306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397124977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17385214964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021316582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17383208968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020059956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17385537574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023286061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17385634182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000966074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17385634721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17385634850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17385634860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.17385634858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-1482.17385635</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">1.475049154548e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.871183596283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.703857788583e+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=      475594 IEndB=      475594 NGot=   402653184 MDV=   402345163</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345163 LenY=   402194178</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 402652212 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= 600000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.20D-14 1.00D-09 XBig12= 7.63D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.20D-14 1.00D-09 XBig12= 3.58D+02 2.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.20D-14 1.00D-09 XBig12= 1.38D+00 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.20D-14 1.00D-09 XBig12= 1.17D-03 2.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 4 Test12= 3.20D-14 1.00D-09 XBig12= 2.19D-07 3.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 3.20D-14 1.00D-09 XBig12= 2.40D-11 4.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.20D-14 1.00D-09 XBig12= 6.04D-15 6.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 853 with 177 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 346.78 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">420.587 18.560 354.612 -20.168 23.375 265.127</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">677.612 46.863 708.926 -33.974 82.130 571.612</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">PT18082.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-12T08:25:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="119">-18.79997 -18.73984 -14.12585 -14.09304 -14.07113 -14.06179 -14.05134 -13.99444 -10.00754 -9.98600 -9.98536 -9.97812 -9.94640 -9.94372 -9.93887 -9.93304 -9.92681 -9.92501 -9.92024 -9.91939 -9.91887 -9.91803 -9.91688 -9.91648 -9.91415 -9.91128 -9.90748 -9.90734 -9.90410 -9.90410 -9.90366 -9.89990 -9.89481 -9.88335 -1.06782 -0.97821 -0.95824 -0.90186 -0.89024 -0.83637 -0.83161 -0.79484 -0.78200 -0.77667 -0.73181 -0.72304 -0.70607 -0.70106 -0.69373 -0.68011 -0.67609 -0.66041 -0.64178 -0.63842 -0.60898 -0.60636 -0.59250 -0.56362 -0.56131 -0.55690 -0.54943 -0.54319 -0.53415 -0.52306 -0.51964 -0.51144 -0.50001 -0.48012 -0.46155 -0.45216 -0.45048 -0.44708 -0.43370 -0.42326 -0.42035 -0.41506 -0.40977 -0.40599 -0.40246 -0.39796 -0.39125 -0.38801 -0.38147 -0.37669 -0.37350 -0.37216 -0.36946 -0.36258 -0.35825 -0.35370 -0.34351 -0.34047 -0.33832 -0.33669 -0.33414 -0.32573 -0.32178 -0.31669 -0.30953 -0.30814 -0.30738 -0.30448 -0.30190 -0.29884 -0.29109 -0.28682 -0.28339 -0.28015 -0.27686 -0.25675 -0.24548 -0.24118 -0.23503 -0.23305 -0.22539 -0.21860 -0.21540 -0.20868 -0.18979</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="269">-0.09258 -0.07881 -0.07207 -0.06188 -0.05741 -0.03761 -0.03129 -0.01267 -0.01068 0.02401 0.02604 0.03293 0.06734 0.07733 0.08136 0.08533 0.08873 0.09199 0.09531 0.10255 0.11024 0.11704 0.11867 0.12287 0.12397 0.12593 0.12862 0.13269 0.13846 0.13921 0.14556 0.14799 0.14892 0.15110 0.15651 0.15696 0.15997 0.16217 0.16657 0.16948 0.17198 0.17794 0.18184 0.18423 0.18746 0.18944 0.19108 0.20025 0.20508 0.20846 0.21082 0.21664 0.21963 0.22531 0.23052 0.23220 0.23856 0.24772 0.25131 0.25231 0.25808 0.26091 0.26207 0.26627 0.26778 0.27343 0.27676 0.28292 0.28596 0.29260 0.29413 0.29678 0.30029 0.30358 0.30944 0.31392 0.31516 0.32013 0.32299 0.32456 0.33236 0.33468 0.33625 0.33743 0.34644 0.35121 0.35287 0.35566 0.35794 0.36071 0.36593 0.36765 0.36891 0.37495 0.37733 0.37801 0.38236 0.38666 0.38802 0.39292 0.39542 0.39666 0.40331 0.40781 0.41061 0.41413 0.41619 0.42046 0.42460 0.42892 0.43042 0.43485 0.43709 0.44096 0.44355 0.44563 0.45243 0.45637 0.46188 0.46596 0.47304 0.47773 0.48258 0.48693 0.49033 0.49092 0.49980 0.50519 0.51475 0.51816 0.52545 0.52685 0.53582 0.54107 0.54523 0.55762 0.56357 0.57386 0.57801 0.58883 0.59290 0.59893 0.60751 0.61490 0.61553 0.62177 0.62474 0.62730 0.63389 0.63792 0.64711 0.66144 0.66779 0.67285 0.67520 0.68674 0.69639 0.69736 0.70055 0.71704 0.72186 0.73582 0.74282 0.75881 0.76590 0.77156 0.78970 0.79715 0.81299 0.81806 0.83691 0.84596 0.85784 0.86448 0.87345 0.87888 0.88711 0.89075 0.91063 0.92087 0.93173 0.93726 0.94322 0.94959 0.95734 0.96388 0.97389 0.97897 0.98232 0.99710 1.01141 1.02152 1.03309 1.03380 1.04088 1.04654 1.06101 1.06448 1.07376 1.07871 1.07919 1.09333 1.09999 1.11439 1.12781 1.12970 1.15005 1.15642 1.16992 1.17628 1.17894 1.19128 1.20012 1.20644 1.22507 1.24100 1.25057 1.26977 1.28934 1.30100 1.30732 1.32300 1.33945 1.35804 1.38609 1.43038 1.43518 1.46049 1.48349 1.48822 1.50299 1.53736 1.57567 1.72497 1.75153 22.27652 22.31460 22.43357 22.45705 22.49511 22.51809 22.55817 22.56223 22.56694 22.57615 22.58588 22.60726 22.61378 22.62268 22.64979 22.66399 22.66802 22.67439 22.67977 22.69076 22.70544 22.71116 22.73337 22.77726 22.77842 22.79769 31.27623 31.39930 31.45330 31.50922 31.51459 31.57233 41.51337 41.58353</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C 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="58">-0.265075 -0.426841 -0.217589 -0.031514 -0.031198 -0.132687 -0.359363 -0.012994 0.127632 -0.505465 -0.591657 -0.360620 0.144342 0.537139 0.185089 -0.336920 0.040614 -0.371880 -0.475783 0.303574 -0.467156 -0.336222 -0.695802 -0.411448 -0.348172 0.216216 0.294486 -0.366241 0.247407 -0.389845 -0.358363 -0.235466 -0.080085 -0.241012 0.246689 0.244368 0.234886 0.281016 0.186425 0.224132 0.196728 0.202884 0.261186 0.233712 0.293635 0.261049 0.213756 0.210026 0.219875 0.248851 0.274745 0.224045 0.257528 0.251865 0.233670 0.235088 0.356427 0.360311</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.265075 -0.070414 -0.217589 -0.031514 -0.031198 -0.132687 0.000948 -0.012994 0.127632 -0.014408 -0.075755 0.049937 0.144342 0.537139 0.185089 0.062691 0.040614 -0.110694 -0.242071 0.303574 -0.173521 -0.075173 -0.052145 -0.162597 -0.073427 0.216216 0.294486 -0.142196 0.247407 -0.132317 -0.106498 -0.001796 -0.080085 -0.005924</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">5.11604889e-01 5.61753261e-01 1.46454576e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.20586940e+02 1.85596505e+01 3.54611907e+02 -2.01680244e+01 2.33754230e+01 2.65127114e+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">-4.7483 -0.0005 0.0002 0.0007 3.2560 5.6895 8.8136 16.8694 18.6680</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="168">7.5474 16.8390 18.6608 28.7143 30.3010 39.7848 50.7521 58.6603 60.8681 71.2627 86.8090 102.9341 112.1360 128.6565 136.6325 163.2080 183.4497 188.9624 207.6253 227.0586 235.5144 238.1789 250.3286 279.9066 303.5506 322.2613 340.1375 341.5026 347.4907 354.5264 379.7529 389.2873 402.8043 410.1918 418.3056 440.9063 451.2245 464.2955 502.7648 515.7858 545.6056 547.9301 558.1768 562.1422 583.5973 610.1071 632.4820 635.4980 646.9180 658.8125 692.2228 702.2616 707.9961 720.3266 723.6192 727.9354 734.1790 746.5401 764.2225 779.6715 782.0395 787.3882 792.0598 813.2164 824.5882 838.7105 848.1171 865.2752 886.5989 895.6540 900.1910 913.5358 913.7547 930.0893 944.7998 952.1209 953.0469 962.1445 973.9236 986.2310 994.4095 994.7252 995.4230 1002.9424 1022.8958 1038.6364 1042.5455 1065.9921 1079.2232 1087.7443 1097.6531 1103.8518 1106.6982 1112.8493 1127.6809 1135.5787 1148.0019 1151.1326 1179.3027 1189.3550 1198.7528 1201.9660 1205.9769 1218.2515 1222.2284 1244.9168 1257.3861 1267.2649 1271.3924 1278.3858 1282.5719 1285.9221 1288.3921 1313.3902 1324.6636 1331.8246 1345.9727 1355.0145 1370.8073 1378.6572 1390.0943 1395.8660 1403.2763 1408.6110 1414.8936 1443.7519 1447.1224 1456.1296 1467.5176 1471.0129 1477.3794 1478.8168 1483.9599 1488.2817 1500.5626 1516.5570 1546.2829 1562.4693 1568.0838 1579.2841 1602.0988 1607.7470 1621.7055 1637.7703 2964.4205 2971.6263 2974.1679 3008.4741 3017.4707 3021.3915 3036.1987 3070.1485 3074.5345 3084.0012 3087.9325 3113.7527 3117.1126 3129.7020 3131.8290 3142.6709 3153.8094 3154.8151 3169.4671 3169.8757 3177.8673 3187.4625 3583.1520 3604.0908</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">6.2716 5.3823 6.4802 4.3622 7.3298 4.9710 4.8949 2.3773 2.8619 4.6118 6.9282 4.2285 5.2111 3.6916 3.6226 5.3184 6.0070 5.5629 4.5790 1.4948 2.2753 5.7964 5.7133 5.3688 7.0754 3.5374 1.1373 4.5075 4.7276 3.7871 3.8074 6.0116 2.9415 2.9101 3.7303 4.2134 3.9412 5.4786 4.3436 4.7098 5.9079 4.7907 3.6071 3.2173 5.0503 4.8355 6.4336 7.2733 5.7278 5.8389 5.0576 6.7373 5.4706 1.3096 3.0393 1.1924 4.6711 3.2408 2.4993 2.7199 2.3616 2.0283 2.2694 3.0450 1.7716 1.9940 1.3300 2.9507 1.5068 2.2098 2.0850 5.4461 1.5074 1.4053 5.5243 1.3491 1.6291 1.3999 1.4041 2.6062 1.5168 4.5859 7.5932 4.1392 2.8292 4.4939 2.8940 2.6303 2.3402 2.0941 5.8062 1.9942 1.9078 2.1660 1.5344 1.4128 2.0401 5.2746 1.0750 1.8004 3.4251 1.2026 1.7184 2.2151 2.4182 1.9237 1.3150 2.0574 1.7816 1.8621 1.8956 1.5174 1.3160 1.4321 1.4185 1.7757 1.5650 5.3640 2.7320 1.9051 1.2125 1.5803 6.1183 2.6972 2.5666 2.7705 2.6782 1.2730 1.0738 1.1168 1.0536 1.0802 3.1291 1.0971 3.1314 3.3578 8.3562 7.4551 6.5689 7.2731 10.2068 6.1663 6.2211 6.9157 1.0592 1.0619 1.0366 1.0969 1.0618 1.0604 1.1015 1.1008 1.0993 1.1012 1.1009 1.0904 1.0901 1.0877 1.0857 1.0894 1.0955 1.0957 1.1011 1.0949 1.0928 1.0939 1.0661 1.0845</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0002 0.0009 0.0013 0.0021 0.0040 0.0046 0.0074 0.0048 0.0062 0.0138 0.0308 0.0264 0.0386 0.0360 0.0398 0.0835 0.1191 0.1170 0.1163 0.0454 0.0744 0.1937 0.2109 0.2478 0.3841 0.2164 0.0775 0.3097 0.3363 0.2804 0.3235 0.5368 0.2812 0.2885 0.3846 0.4826 0.4728 0.6958 0.6469 0.7382 1.0362 0.8474 0.6621 0.5990 1.0134 1.0605 1.5163 1.7307 1.4123 1.4932 1.4279 1.9576 1.6157 0.4003 0.9377 0.3723 1.4835 1.0642 0.8600 0.9742 0.8510 0.7409 0.8388 1.1865 0.7097 0.8264 0.5636 1.3016 0.6978 1.0445 0.9955 2.6779 0.7415 0.7162 2.9054 0.7206 0.8718 0.7635 0.7847 1.4935 0.8837 2.6735 4.4329 2.4531 1.7441 2.8563 1.8533 1.7610 1.6060 1.4598 4.1217 1.4317 1.3767 1.5804 1.1496 1.0734 1.5842 4.1180 0.8809 1.5005 2.8999 1.0236 1.4725 1.9369 2.1284 1.7566 1.2249 1.9467 1.6968 1.7930 1.8372 1.4783 1.2871 1.4555 1.4666 1.8557 1.6705 5.8026 3.0247 2.1334 1.3805 1.8142 7.0985 3.1531 3.0273 3.4024 3.3044 1.5903 1.3626 1.4238 1.3549 1.3919 4.0599 1.4318 4.1542 4.5501 11.7716 10.7233 9.5166 10.6878 15.4355 9.3910 9.6397 10.9293 5.4843 5.5251 5.4024 5.8492 5.6959 5.7033 5.9825 6.1132 6.1224 6.1710 6.1847 6.2286 6.2405 6.2771 6.2739 6.3392 6.4199 6.4255 6.5168 6.4819 6.5021 6.5484 8.0647 8.2998</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="168">0.1120 0.3605 0.5144 0.3032 4.2871 0.3491 0.8899 1.0188 0.5114 0.1238 3.8222 0.3826 2.2669 0.4998 0.4956 0.7080 1.2138 3.4446 0.8819 1.2702 2.1786 1.7743 1.8092 0.8581 1.3690 0.7378 139.4791 3.1982 2.7429 0.7154 3.7636 11.3741 11.4644 4.2578 4.9970 3.6846 2.2372 2.5555 2.5011 5.6282 1.4254 2.5820 13.4192 13.5631 1.3523 5.1193 1.4746 14.4732 21.2138 2.9935 8.5480 3.4209 0.6393 85.7869 40.4251 6.2305 11.1063 36.6903 40.2076 16.9128 24.0271 1.0152 13.0403 5.8048 58.8900 18.4570 3.2475 8.1168 5.0146 37.8545 14.6628 8.3104 13.3335 0.6344 8.6314 2.1616 1.1450 2.3355 0.8435 14.2532 1.8897 10.6163 12.4118 0.2578 1.6429 5.6595 7.0061 3.1994 12.3587 90.0347 7.4795 54.2003 3.0878 10.5261 6.5896 50.0725 45.2077 1.7103 0.0839 59.3289 5.9411 2.5482 9.0506 2.2548 21.7700 11.0975 7.8449 5.5555 36.8479 111.8377 2.8462 10.5987 0.8949 29.3244 2.9494 26.6854 0.4043 8.0947 35.4161 29.6825 12.8326 5.5485 8.3103 16.8920 28.9572 42.6208 42.5476 44.9946 2.4999 13.6611 9.7419 5.3645 127.9505 11.5885 26.4469 5.7178 195.3125 39.9135 0.2625 6.1238 313.0431 5.2338 3.9417 36.8941 7.2173 45.4257 46.9143 2.5424 25.4502 19.7130 24.1181 60.0861 46.6780 25.5787 16.6642 23.1838 21.9339 9.4506 0.1470 6.8002 7.7592 14.8785 26.5664 4.7415 6.2509 1.3937 64.6925 119.0068</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="58">8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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>
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</module>
