<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262116</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.72755"
                        y3="-4.78577"
                        z3="-1.41165"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.79158"
                        y3="-2.9373"
                        z3="-1.66737"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.77601"
                        y3="1.04808"
                        z3="1.57842"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.56462"
                        y3="1.52871"
                        z3="1.22379"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.78512"
                        y3="-0.65237"
                        z3="-0.99411"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.3377"
                        y3="-0.70519"
                        z3="-0.03782"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.79097"
                        y3="-3.5591"
                        z3="-1.30042"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.49019"
                        y3="-0.65323"
                        z3="0.95589"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.63995"
                        y3="-4.88653"
                        z3="-0.40402"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.84798"
                        y3="0.83204"
                        z3="-0.82728"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.56374"
                        y3="1.47433"
                        z3="-2.00402"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.52413"
                        y3="1.14411"
                        z3="0.49817"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.27574"
                        y3="-1.40197"
                        z3="-0.58814"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.55276"
                        y3="0.81621"
                        z3="-2.74729"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9188"
                        y3="1.15242"
                        z3="0.62925"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.21485"
                        y3="2.79431"
                        z3="-2.33376"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.71453"
                        y3="1.41192"
                        z3="1.61237"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.30519"
                        y3="-2.84971"
                        z3="-0.74119"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.50409"
                        y3="-3.52899"
                        z3="-0.29546"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.17889"
                        y3="1.46791"
                        z3="-3.81458"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.50091"
                        y3="1.43466"
                        z3="1.86871"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.84721"
                        y3="3.44314"
                        z3="-3.39647"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.30149"
                        y3="1.69395"
                        z3="2.84798"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.43024"
                        y3="-1.39398"
                        z3="0.37871"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.56683"
                        y3="-2.79015"
                        z3="0.2653"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.82921"
                        y3="2.78088"
                        z3="-4.14105"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.69441"
                        y3="1.70642"
                        z3="2.97814"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.46922"
                        y3="0.73572"
                        z3="1.23431"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.02864"
                        y3="2.42138"
                        z3="2.0273"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.51375"
                        y3="2.61061"
                        z3="3.43661"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.21569"
                        y3="1.23149"
                        z3="-0.79798"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.63623"
                        y3="-1.11752"
                        z3="-1.36775"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.84273"
                        y3="-0.20851"
                        z3="-2.50894"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.55366"
                        y3="0.94623"
                        z3="-0.23142"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.45237"
                        y3="3.31812"
                        z3="-1.7572"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.37917"
                        y3="1.39079"
                        z3="1.51189"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.94233"
                        y3="0.94712"
                        z3="-4.39134"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.58462"
                        y3="1.44229"
                        z3="1.96818"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.57351"
                        y3="4.46732"
                        z3="-3.6458"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.67164"
                        y3="1.9027"
                        z3="3.71053"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.46068"
                        y3="-3.29315"
                        z3="0.60958"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.31866"
                        y3="3.2866"
                        z3="-4.97102"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.14977"
                        y3="1.92643"
                        z3="3.94152"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.37141"
                        y3="-1.1514"
                        z3="1.13667"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.89842"
                        y3="-5.47522"
                        z3="-0.7957"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.47436"
                        y3="-5.35081"
                        z3="-0.08604"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.13225"
                        y3="2.44879"
                        z3="1.95328"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.56555"
                        y3="3.11546"
                        z3="1.30323"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.82792"
                        y3="3.57615"
                        z3="3.85216"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.87634"
                        y3="1.82419"
                        z3="4.11144"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.41343"
                        y3="2.58374"
                        z3="3.46877"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
               </bondArray>
               <formula concise="C21H21N5O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2557999999997</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/C21H21N5O4/c1-2-30-21(27)24-17-13-16(22)19(26(28)29)20(23-17)25-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18,24-25H,2,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,26,27,20,22,21,23,14,16,15,17,25,11,12,19,24,10,18,13,28,9,6,8,5,7,4,1,2,3/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:51O1O1OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;;;s5;s10;s10;s5s6;s11;s12;s11;s12;s7s13;s9s18;s14;s15;s16;s17;s6s8;s19s24;s20s22;s21s23;s3s4s8;s3;s29;s10;s5;s14;s15;s16;s17;s20;s21;s22;s23;s25;s26;s27;s8;s9;s9;s29;s29;s30;s30;s30;/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-13103.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=000262116.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262116</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 27 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">7 7 28 29 28 10 13 32 13 24 18 24 28 44 19 45 46 11 12 31 14 16 15 17 18 20 33 21 34 22 35 23 36 19 25 26 37 27 38 26 39 27 40 25 41 42 43 30 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.2333 1.2339 1.387 1.4667 1.203 1.4951 1.3609 1.0394 1.3842 1.357 1.4204 1.4161 1.4167 1.0283 1.3686 1.0246 1.0064 1.5197 1.5203 1.1366 1.4013 1.4046 1.4008 1.4031 1.4561 1.3985 1.0913 1.3981 1.0892 1.3965 1.09 1.3967 1.0985 1.4483 1.4106 1.3974 1.0894 1.3983 1.0883 1.399 1.089 1.399 1.0882 1.4074 1.0819 1.0882 1.0881 1.5123 1.1064 1.1048 1.0971 1.0979 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">28 10 10 13 13 1 1 2 24 24 28 19 19 45 5 5 5 11 11 12 10 10 14 10 10 15 5 5 6 11 11 20 12 12 21 11 11 22 12 12 23 7 7 13 9 9 18 14 14 26 15 15 27 16 16 26 17 17 27 6 6 8 19 19 24 20 20 22 21 21 23 3 3 4 3 3 3 30 30 47 29 29 29 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">29 13 32 32 24 2 18 18 28 44 44 45 46 46 11 12 31 12 31 31 14 16 16 15 17 17 6 18 18 20 33 33 21 34 34 22 35 35 23 36 36 13 19 19 18 25 25 26 37 37 27 38 38 26 39 39 27 40 40 8 25 25 24 41 41 22 42 42 23 43 43 4 8 8 30 47 48 47 48 48 49 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">116.6847 123.1176 116.7442 119.9363 118.9588 121.0703 119.5083 119.4214 125.5811 117.3666 116.9419 121.8957 120.9846 117.1131 110.6723 108.6497 108.2078 112.2622 108.1914 108.7598 122.998 117.515 119.4818 121.7073 118.3514 119.9364 116.0632 122.144 121.7858 120.1261 120.8419 119.0313 119.9119 120.3482 119.7387 120.1862 120.0782 119.7349 119.9053 119.8798 120.2129 121.4886 121.7207 116.7908 121.5332 118.4426 120.0241 120.2718 119.6717 120.0566 120.1638 119.8043 120.0319 120.1923 119.8256 119.982 120.1662 119.7806 120.0531 117.5297 123.8427 118.6274 118.5881 120.3606 121.0476 119.7401 120.1514 120.1085 119.9154 120.0282 120.0564 124.2077 104.8096 130.9689 110.1032 100.0509 108.3887 113.5059 112.9201 111.0208 111.4438 111.7608 111.3697 107.6395 107.2515 107.1332</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">29 29 28 28 28 13 13 13 32 32 32 10 10 32 32 24 24 13 13 1 1 2 2 28 28 44 44 24 24 44 44 45 45 46 46 5 5 12 12 31 31 5 5 11 11 31 31 10 10 16 16 10 10 14 14 10 10 17 17 10 10 15 15 5 5 6 6 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 7 7 13 13 9 9 18 18 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 40 6 6 8 8 3 3 3 47 47 47 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">28 28 29 29 29 10 10 10 10 10 10 13 13 13 13 13 13 24 24 18 18 18 18 24 24 24 24 28 28 28 28 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 25 25 25 25 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">4 8 30 47 48 11 12 31 11 12 31 6 18 6 18 5 18 8 25 13 19 13 19 6 25 6 25 3 4 3 4 18 25 18 25 14 16 14 16 14 16 15 17 15 17 15 17 20 33 20 33 22 35 22 35 21 34 21 34 23 36 23 36 7 19 7 19 26 37 26 37 27 38 27 38 26 39 26 39 27 40 27 40 9 25 9 25 24 41 24 41 22 42 22 42 23 43 23 43 20 42 20 42 21 43 21 43 19 41 19 41 49 50 51 49 50 51 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-3.6026 175.1766 -75.0994 165.1509 48.8668 -144.5073 91.8025 -26.1234 40.67 -83.0201 159.0539 1.9788 -178.9653 176.643 -4.301 179.5694 0.5098 179.0436 -1.1582 179.9183 -0.0471 -0.0929 179.9417 -5.2823 174.9086 170.7654 -9.0436 170.4731 -10.8641 -5.5897 173.0731 0.5578 -179.4809 179.5952 -0.4435 -28.7349 152.101 92.8508 -86.3132 -147.1287 33.7072 82.1655 -97.0264 -40.5696 140.2385 -160.2592 20.5489 -179.6067 0.7112 -0.4584 179.8595 179.3571 -0.3295 0.1625 -179.5241 -179.5209 0.8697 -0.3415 -179.9509 179.5831 0.0944 0.3764 -179.1123 1.3282 -178.7048 -179.6695 0.2975 0.4188 -179.617 -179.8933 0.0708 0.1071 -179.8976 179.7189 -0.2858 0.1755 -179.8803 179.8632 -0.1927 -0.1768 179.9174 179.3102 -0.5956 -0.5845 179.4548 179.4485 -0.5121 179.9841 0.6817 -0.054 -179.3564 -0.0791 179.9128 179.9568 -0.0513 0.0929 -179.9602 -179.9024 0.0445 -0.2177 179.7904 179.8382 -0.1537 -0.0578 179.9953 179.8478 -0.0991 0.9337 -179.7689 -179.2702 0.0272 -171.126 -50.6397 69.1493 -59.9119 60.5743 -179.6367 67.5763 -171.9374 -52.1484</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">269</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 24753 NPrTT= 127953 LenC2= 20357 LenP2D= 61245.</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= 342 RedAO= T EigKep= 6.33D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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 22 out of a maximum of 269</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="147">0.00113 0.00255 0.00551 0.00613 0.00717 0.00870 0.01155 0.01324 0.01438 0.01464 0.01483 0.01499 0.01550 0.01682 0.01796 0.01857 0.01879 0.01948 0.01973 0.02048 0.02053 0.02069 0.02089 0.02091 0.02105 0.02106 0.02107 0.02109 0.02111 0.02113 0.02115 0.02118 0.02121 0.02131 0.02162 0.02192 0.02224 0.02474 0.03999 0.04569 0.05077 0.05634 0.05663 0.05851 0.06068 0.06351 0.06838 0.07554 0.09885 0.11651 0.13691 0.13966 0.15150 0.15804 0.15977 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16010 0.16013 0.16031 0.16118 0.16132 0.16238 0.18850 0.20708 0.21204 0.21876 0.21996 0.22004 0.22016 0.22052 0.22706 0.23087 0.23438 0.23683 0.23764 0.24500 0.24699 0.24900 0.25011 0.25086 0.25341 0.25839 0.27427 0.28024 0.30253 0.30755 0.30968 0.31167 0.32503 0.32981 0.33008 0.33189 0.33597 0.33821 0.33994 0.34007 0.34742 0.34847 0.34888 0.34917 0.34957 0.35015 0.35018 0.35026 0.35069 0.35677 0.35886 0.36456 0.36942 0.39748 0.41105 0.41659 0.41674 0.41770 0.41946 0.42088 0.42918 0.43037 0.43499 0.43769 0.43907 0.44856 0.45434 0.45635 0.45657 0.45920 0.46034 0.46113 0.46238 0.46552 0.48364 0.48984 0.51139 0.52026 0.52792 0.64358 0.72243 0.89507 0.98464 1.35921</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.51953081D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00108022 0.00000069</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000051 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="259">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000052 0.000008 0.004366 0.001080</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.894997e-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 27 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">7 7 28 29 28 10 13 32 13 24 18 24 28 44 19 45 46 11 12 31 14 16 15 17 18 20 33 21 34 22 35 23 36 19 25 26 37 27 38 26 39 27 40 25 41 42 43 30 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3175 1.316 1.4123 1.4917 1.2475 1.4817 1.3642 1.0339 1.3663 1.3493 1.4268 1.4107 1.3981 1.0222 1.3706 1.0296 1.0173 1.5368 1.5392 1.1058 1.4173 1.4197 1.4182 1.4165 1.465 1.4142 1.0953 1.4113 1.097 1.4109 1.0958 1.4144 1.0964 1.4567 1.4193 1.4124 1.096 1.4156 1.096 1.4146 1.096 1.4137 1.0961 1.4135 1.0944 1.0958 1.0962 1.5309 1.1017 1.1041 1.1059 1.1037 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">28 10 10 13 13 1 1 2 24 24 28 19 19 45 5 5 5 11 11 12 10 10 14 10 10 15 5 5 6 11 11 20 12 12 21 11 11 22 12 12 23 7 7 13 9 9 18 14 14 26 15 15 27 16 16 26 17 17 27 6 6 8 19 19 24 20 20 22 21 21 23 3 3 4 3 3 3 30 30 47 29 29 29 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">29 13 32 32 24 2 18 18 28 44 44 45 46 46 11 12 31 12 31 31 14 16 16 15 17 17 6 18 18 20 33 33 21 34 34 22 35 35 23 36 36 13 19 19 18 25 25 26 37 37 27 38 38 26 39 39 27 40 40 8 25 25 24 41 41 22 42 42 23 43 43 4 8 8 30 47 48 47 48 48 49 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">115.641 122.9975 121.5219 115.2339 119.0097 119.0754 120.672 120.2525 128.799 117.1654 114.0353 117.1985 120.1123 122.6891 110.6519 109.8613 105.6733 114.2646 108.7971 107.1712 122.0433 119.3262 118.5209 121.0755 119.4602 119.4302 116.4292 121.8229 121.7426 120.7103 119.964 119.3245 120.4113 119.7713 119.8134 120.8137 119.4446 119.7412 120.0827 119.387 120.5253 121.3481 120.8292 117.8225 121.8402 120.1167 118.0427 120.3518 119.5803 120.0678 120.0708 119.914 120.015 120.2938 119.663 120.0429 120.3406 119.6716 119.9877 118.0002 124.2739 117.7221 119.1047 119.6209 121.2649 119.3057 120.3402 120.3541 119.6635 120.0902 120.2463 124.5472 105.9525 129.4969 110.9888 103.5315 108.4427 112.1223 111.3668 110.065 109.6609 111.0114 110.8481 108.184 108.0713 108.978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">29 29 28 28 28 13 13 13 32 32 32 10 10 32 32 24 24 13 13 1 1 2 2 28 28 44 44 24 24 44 44 45 45 46 46 5 5 12 12 31 31 5 5 11 11 31 31 10 10 16 16 10 10 14 14 10 10 17 17 10 10 15 15 5 5 6 6 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 7 7 13 13 9 9 18 18 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 40 6 6 8 8 3 3 3 47 47 47 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">28 28 29 29 29 10 10 10 10 10 10 13 13 13 13 13 13 24 24 18 18 18 18 24 24 24 24 28 28 28 28 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 25 25 25 25 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">4 8 30 47 48 11 12 31 11 12 31 6 18 6 18 5 18 8 25 13 19 13 19 6 25 6 25 3 4 3 4 18 25 18 25 14 16 14 16 14 16 15 17 15 17 15 17 20 33 20 33 22 35 22 35 21 34 21 34 23 36 23 36 7 19 7 19 26 37 26 37 27 38 27 38 26 39 26 39 27 40 27 40 9 25 9 25 24 41 24 41 22 42 22 42 23 43 23 43 20 42 20 42 21 43 21 43 19 41 19 41 49 50 51 49 50 51 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-2.7569 176.6271 -86.3636 153.1596 36.2719 -140.3663 92.5416 -22.7597 45.6138 -81.4783 163.2204 2.9346 -177.8864 177.3003 -3.5207 179.8327 0.653 -179.4504 -0.178 179.6696 -0.5123 -0.4153 179.4028 -10.7463 169.9329 169.0226 -10.2982 174.7416 -5.9159 -5.0333 174.3092 0.0681 -179.6678 179.9734 0.2375 19.6138 -164.2516 144.2357 -39.6296 -96.0608 80.0738 75.0099 -102.8549 -50.0314 132.1038 -170.6433 11.4919 176.8359 -2.7749 0.6713 -178.9395 -176.5189 3.7429 -0.2478 -179.986 -177.8639 2.8644 0.0016 -179.2701 178.152 -1.0358 0.2517 -178.9362 0.082 -179.7414 179.2175 -0.6059 -0.5771 179.5439 179.0361 -0.8428 -0.1775 179.9527 179.0939 -0.7759 -0.2747 179.9266 179.4627 -0.336 -0.331 179.7253 178.8475 -1.0963 0.5185 -179.7403 -179.6571 0.084 -179.8965 1.2097 0.3577 -178.536 0.0454 -179.95 179.9238 -0.0716 0.0996 -179.8276 179.9692 0.0421 0.3764 -179.6281 -179.8257 0.1697 0.1542 -179.9187 -179.9022 0.0249 -0.3382 178.5367 178.9361 -2.189 -175.5712 -56.0845 65.1838 -60.327 59.1597 -179.572 63.5024 -177.0109</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.727554"
                                 y3="-4.785769"
                                 z3="-1.411647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.791577"
                                 y3="-2.937298"
                                 z3="-1.667374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.776012"
                                 y3="1.048085"
                                 z3="1.578423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.56462"
                                 y3="1.528709"
                                 z3="1.223793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.785119"
                                 y3="-0.652369"
                                 z3="-0.994107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.337697"
                                 y3="-0.705186"
                                 z3="-0.037821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.790973"
                                 y3="-3.559097"
                                 z3="-1.300423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.490187"
                                 y3="-0.653233"
                                 z3="0.955886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.639945"
                                 y3="-4.886531"
                                 z3="-0.404017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.847982"
                                 y3="0.832042"
                                 z3="-0.827279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.563735"
                                 y3="1.474332"
                                 z3="-2.004018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.524134"
                                 y3="1.144109"
                                 z3="0.498167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.275739"
                                 y3="-1.401967"
                                 z3="-0.588142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.552764"
                                 y3="0.816205"
                                 z3="-2.747291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.918797"
                                 y3="1.15242"
                                 z3="0.629247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.214854"
                                 y3="2.794306"
                                 z3="-2.33376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.714528"
                                 y3="1.411916"
                                 z3="1.612373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.305191"
                                 y3="-2.849711"
                                 z3="-0.741187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.504086"
                                 y3="-3.528989"
                                 z3="-0.295459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.178885"
                                 y3="1.467908"
                                 z3="-3.814576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.500913"
                                 y3="1.434662"
                                 z3="1.868709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.84721"
                                 y3="3.443138"
                                 z3="-3.396467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.301493"
                                 y3="1.69395"
                                 z3="2.847984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.430241"
                                 y3="-1.393978"
                                 z3="0.378708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.566833"
                                 y3="-2.790151"
                                 z3="0.265301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.829205"
                                 y3="2.78088"
                                 z3="-4.141049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.694406"
                                 y3="1.70642"
                                 z3="2.978139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.469219"
                                 y3="0.735723"
                                 z3="1.234314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.02864"
                                 y3="2.421382"
                                 z3="2.027301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.513747"
                                 y3="2.61061"
                                 z3="3.436613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.215687"
                                 y3="1.231485"
                                 z3="-0.797979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.63623"
                                 y3="-1.117522"
                                 z3="-1.367747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.842729"
                                 y3="-0.208513"
                                 z3="-2.508943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.553663"
                                 y3="0.946232"
                                 z3="-0.231415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.452369"
                                 y3="3.318116"
                                 z3="-1.757204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.379165"
                                 y3="1.390787"
                                 z3="1.511889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.942334"
                                 y3="0.947116"
                                 z3="-4.391337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.584624"
                                 y3="1.442292"
                                 z3="1.968177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.57351"
                                 y3="4.467315"
                                 z3="-3.645801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.671637"
                                 y3="1.902698"
                                 z3="3.710525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.460684"
                                 y3="-3.29315"
                                 z3="0.609581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.318664"
                                 y3="3.286602"
                                 z3="-4.971022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.149766"
                                 y3="1.926425"
                                 z3="3.94152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.371412"
                                 y3="-1.151401"
                                 z3="1.136667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.898417"
                                 y3="-5.475224"
                                 z3="-0.795699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.474355"
                                 y3="-5.350806"
                                 z3="-0.086035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.132254"
                                 y3="2.448791"
                                 z3="1.953282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.565545"
                                 y3="3.115458"
                                 z3="1.30323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.827916"
                                 y3="3.576154"
                                 z3="3.852155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.876335"
                                 y3="1.824186"
                                 z3="4.111442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.413429"
                                 y3="2.58374"
                                 z3="3.468771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                        </bondArray>
                        <formula concise="C21H21N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2557999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21N5O4/c1-2-30-21(27)24-17-13-16(22)19(26(28)29)20(23-17)25-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18,24-25H,2,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,26,27,20,22,21,23,14,16,15,17,25,11,12,19,24,10,18,13,28,9,6,8,5,7,4,1,2,3/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:51O1O1OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;;;s5;s10;s10;s5s6;s11;s12;s11;s12;s7s13;s9s18;s14;s15;s16;s17;s6s8;s19s24;s20s22;s21s23;s3s4s8;s3;s29;s10;s5;s14;s15;s16;s17;s20;s21;s22;s23;s25;s26;s27;s8;s9;s9;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1536412 0.1213514 0.0881782</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-14.05452 -14.02523 -14.02514 -13.99103 -10.06122 -10.00000 -9.99837 -9.98996 -9.96298 -9.95833 -9.93982 -9.91225 -9.91099 -9.90134 -9.90094 -9.90018 -9.89916 -9.89894 -9.89818 -9.89514 -9.89116 -9.89061 -9.88941 -9.88828 -9.87992 -1.15478 -1.04032 -0.98046 -0.95772 -0.91294 -0.87971 -0.86911 -0.82626 -0.78431 -0.77129 -0.76517 -0.72411 -0.70929 -0.70178 -0.67750 -0.66923 -0.66465 -0.65301 -0.62347 -0.60124 -0.59008 -0.57029 -0.55138 -0.54904 -0.53889 -0.53102 -0.52455 -0.51136 -0.50779 -0.49197 -0.48983 -0.48624 -0.46723 -0.46247 -0.45326 -0.44872 -0.43785 -0.43455 -0.42284 -0.41404 -0.41005 -0.40685 -0.40351 -0.40178 -0.39187 -0.39049 -0.38662 -0.37925 -0.37667 -0.37352 -0.36872 -0.35959 -0.35500 -0.34096 -0.33470 -0.33179 -0.32381 -0.31571 -0.31361 -0.30805 -0.30479 -0.29797 -0.29032 -0.28389 -0.26421 -0.26123 -0.25710 -0.25070 -0.23413 -0.23248 -0.22599 -0.22436 -0.21716 -0.21414 -0.21251 -0.20377 -0.18981</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.10159 -0.04232 -0.03881 -0.03535 -0.02972 -0.02382 -0.01625 0.00442 0.04298 0.05668 0.05960 0.07705 0.09098 0.09461 0.09540 0.09804 0.10388 0.10610 0.10989 0.11554 0.11986 0.12695 0.13205 0.13593 0.14091 0.14463 0.14667 0.14884 0.15186 0.15576 0.16181 0.16325 0.16941 0.17753 0.18315 0.18578 0.19214 0.19486 0.19625 0.20401 0.20676 0.21440 0.21800 0.22509 0.22679 0.23382 0.23561 0.24055 0.24661 0.24916 0.25141 0.25388 0.26014 0.26567 0.26960 0.27359 0.28208 0.28508 0.28631 0.28909 0.29465 0.29939 0.30475 0.31159 0.31448 0.31824 0.32255 0.32751 0.33304 0.33724 0.34429 0.34728 0.34958 0.35340 0.35773 0.36224 0.36514 0.36758 0.37118 0.37433 0.38334 0.38346 0.38568 0.38977 0.39395 0.39718 0.39872 0.40450 0.40941 0.41480 0.41655 0.41918 0.42267 0.42809 0.43541 0.43850 0.44140 0.44318 0.45410 0.46067 0.46375 0.47962 0.48214 0.48724 0.49841 0.50149 0.50661 0.52008 0.52667 0.53270 0.54275 0.54384 0.55505 0.56180 0.57166 0.58039 0.58318 0.59632 0.60505 0.61102 0.61451 0.62029 0.62302 0.63205 0.64099 0.64684 0.65706 0.65944 0.66252 0.68179 0.68489 0.69341 0.71740 0.71956 0.72773 0.73148 0.74282 0.74977 0.75567 0.75832 0.76868 0.77102 0.79078 0.79952 0.81013 0.83077 0.83248 0.83884 0.85745 0.87024 0.88169 0.89043 0.90855 0.91992 0.92339 0.93107 0.93336 0.94121 0.94922 0.95737 0.96935 0.97646 0.98634 1.00018 1.00518 1.01999 1.02468 1.04071 1.05052 1.05431 1.06599 1.06929 1.07918 1.09749 1.10140 1.11255 1.13358 1.13576 1.14088 1.14994 1.15756 1.17000 1.18974 1.20256 1.21181 1.24953 1.27117 1.28878 1.31467 1.32042 1.34637 1.37470 1.38703 1.41271 1.43668 1.47574 1.49336 1.51889 1.53661 1.55070 1.63244 1.66327 1.72075 1.75053 1.83597 22.27780 22.32368 22.38765 22.40262 22.48159 22.51339 22.55360 22.56590 22.57804 22.58393 22.59409 22.61555 22.65708 22.67184 22.68996 22.69916 22.72012 22.72104 22.72933 22.80186 22.82939 31.35991 31.47336 31.48804 31.55604 31.59733 41.50163 41.51836 41.54035 41.61645</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.480099"
                                 y3="-4.921142"
                                 z3="-0.280046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.944282"
                                 y3="0.833699"
                                 z3="-0.790617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.608352"
                                 y3="1.473863"
                                 z3="-2.019781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.603676"
                                 y3="1.204843"
                                 z3="0.549754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.183598"
                                 y3="-1.385515"
                                 z3="-0.543969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.713252"
                                 y3="0.792481"
                                 z3="-3.258139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.005204"
                                 y3="1.088546"
                                 z3="0.733123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.061333"
                                 y3="2.81725"
                                 z3="-1.944744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.792774"
                                 y3="1.626737"
                                 z3="1.631874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.191503"
                                 y3="-2.846204"
                                 z3="-0.655828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.386555"
                                 y3="-3.555103"
                                 z3="-0.218545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.270105"
                                 y3="1.432408"
                                 z3="-4.389689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.589777"
                                 y3="1.389852"
                                 z3="1.981874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.608902"
                                 y3="3.459568"
                                 z3="-3.075385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.380936"
                                 y3="1.933438"
                                 z3="2.881127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.350797"
                                 y3="-1.381566"
                                 z3="0.33842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.469406"
                                 y3="-2.789139"
                                 z3="0.286682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.720112"
                                 y3="2.768445"
                                 z3="-4.304612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.778092"
                                 y3="1.814887"
                                 z3="3.060955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.525774"
                                 y3="0.709406"
                                 z3="1.153026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.18796"
                                 y3="2.34429"
                                 z3="1.932168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.97239"
                                 y3="2.478676"
                                 z3="3.44187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.108684"
                                 y3="1.16776"
                                 z3="-0.740017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.70933"
                                 y3="-1.18213"
                                 z3="-1.256703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.355049"
                                 y3="-0.238718"
                                 z3="-3.347182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.639885"
                                 y3="0.773873"
                                 z3="-0.104482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.98758"
                                 y3="3.358322"
                                 z3="-0.994705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.292538"
                                 y3="1.699528"
                                 z3="1.494466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.349143"
                                 y3="0.88559"
                                 z3="-5.336196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.673699"
                                 y3="1.296422"
                                 z3="2.114762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.951652"
                                 y3="4.497565"
                                 z3="-2.996558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.747609"
                                 y3="2.263623"
                                 z3="3.712596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.370378"
                                 y3="-3.296753"
                                 z3="0.644788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.150795"
                                 y3="3.264358"
                                 z3="-5.181702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.232122"
                                 y3="2.051703"
                                 z3="4.030161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.3296"
                                 y3="-1.156035"
                                 z3="0.959062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.666224"
                                 y3="-5.432453"
                                 z3="-0.649288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.327345"
                                 y3="-5.389318"
                                 z3="0.032927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.244213"
                                 y3="2.480684"
                                 z3="1.650118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.551675"
                                 y3="3.050514"
                                 z3="1.370527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.282845"
                                 y3="3.486898"
                                 z3="3.773771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.571117"
                                 y3="1.734432"
                                 z3="3.994924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.908059"
                                 y3="2.346149"
                                 z3="3.699805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C21H21N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2557999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21N5O4/c1-2-30-21(27)24-17-13-16(22)19(26(28)29)20(23-17)25-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18,24-25H,2,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,26,27,20,22,21,23,14,16,15,17,25,11,12,19,24,10,18,13,28,9,6,8,5,7,4,1,2,3/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:51O1O1OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;;;s5;s10;s10;s5s6;s11;s12;s11;s12;s7s13;s9s18;s14;s15;s16;s17;s6s8;s19s24;s20s22;s21s23;s3s4s8;s3;s29;s10;s5;s14;s15;s16;s17;s20;s21;s22;s23;s25;s26;s27;s8;s9;s9;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1488269 0.1168558 0.0868382</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= 326 326 326 326 326 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 24753 NPrTT= 127953 LenC2= 20200 LenP2D= 60643.</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= 342 RedAO= T EigKep= 6.12D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 323 324 324 325 325 MxSgAt= 51 MxSgA2= 51.</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">-1385.05874204426</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1384.70828481586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.350457228398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.21966593809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.511381122231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.95261266558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.267053272510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.58097017306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.628357507478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.62883680866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047866635605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.66870358137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039866772709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67521141268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006507831308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67866345793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003452045247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67902962424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000366166310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67906317894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033554707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67911524895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052070003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67912791858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012669630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67911803451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009884064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67913079097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012756462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67913121754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000426568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67913125444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67913125648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67913125645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.67913125661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</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">-1385.67913126</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">1.380436671855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.952812343507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.327449406764e+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=      373648 IEndB=      373648 NGot=   939524096 MDV=   939284395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939284395 LenY=   939166990</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.21707404e+00 1.11948860e-01 8.80693006e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004820169 -0.098479620 -0.009217751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.079570397 0.049795290 -0.028705163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012795425 -0.010903323 -0.001557562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052330649 0.040967789 -0.003095453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007796086 0.012957229 -0.004629103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005751132 -0.006386360 -0.003139560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056593590 0.035800922 0.028521371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009941706 0.001908439 -0.004742931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004266129 -0.013281453 -0.003258998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018858906 -0.002040421 -0.004766495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009078329 -0.004765964 0.006922109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006903030 0.002365093 -0.003210619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007262389 0.002721778 0.003043155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001901796 -0.006273785 0.001569877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005489461 -0.001673562 -0.004421221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002744260 0.002842845 0.002180131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014099936 0.000853066 0.000554659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017423586 0.014771535 0.010206740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005367340 -0.010085444 -0.004218969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007927753 -0.005663098 -0.005112938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009537490 -0.001180421 -0.000358758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002492458 0.010138863 -0.001588697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004198663 0.001243379 0.007331697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004315393 0.005489937 -0.000630082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061915 0.008121582 0.000059170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004859959 0.004653092 -0.007845736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003928990 0.002214016 0.009930931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045473696 -0.053323399 -0.000669793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010122822 0.000052966 -0.005107666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006774174 0.003721886 0.009361242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017227567 -0.011237865 0.001925585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015693808 -0.004021246 0.005215200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001864814 -0.002978336 -0.001282593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002495220 0.000270181 -0.003640047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003275373 0.000912106 0.002742856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002946896 0.000409030 -0.001495669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003116990 -0.001966526 -0.002411556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005316111 0.000149803 0.000679279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001253336 0.004372049 -0.001322036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002980569 0.001216605 0.004420931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006309238 -0.005004328 0.002683713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002275876 0.002223897 -0.004062656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002558956 0.001323548 0.004922034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004316951 0.006503476 -0.000380592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003136207 0.008629936 -0.000349070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011173914 -0.000113420 0.004841581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002731152 0.007820624 0.002236071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000996921 0.002341388 0.001817847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002547719 0.005106977 0.000765895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004171075 -0.003181357 0.001079432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001462108 0.000660600 -0.001789792</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.098479620</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016019473</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">-1385.70894744992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70900027580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052825882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70900018581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70900044722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70900054909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70900057414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70900057738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70900057754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70900057743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1385.70900058</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">1.379159395184e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.884704342217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.294121049605e+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=      373648 IEndB=      373648 NGot=   939524096 MDV=   939284395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939284395 LenY=   939166990</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="342">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="342">-18.811122 -18.784330 -18.783756 -18.764829 -14.199610 -14.062396 -14.031715 -14.029769 -13.998696 -10.064678 -10.007375 -10.006768 -9.997621 -9.973790 -9.964198 -9.943618 -9.921654 -9.913627 -9.906948 -9.901674 -9.901390 -9.900848 -9.900385 -9.899494 -9.899276 -9.898838 -9.898054 -9.897144 -9.896982 -9.889873 -1.086971 -1.021549 -0.941304 -0.931828 -0.922135 -0.887688 -0.872284 -0.835992 -0.777841 -0.767221 -0.765150 -0.726853 -0.706904 -0.702311 -0.670275 -0.666229 -0.663966 -0.659110 -0.626751 -0.599767 -0.595181 -0.574201 -0.554580 -0.544851 -0.539304 -0.532266 -0.525494 -0.515450 -0.511000 -0.490136 -0.485274 -0.468223 -0.462450 -0.457719 -0.453511 -0.450879 -0.434922 -0.433496 -0.424671 -0.415920 -0.410493 -0.405890 -0.403843 -0.401757 -0.393119 -0.390031 -0.386362 -0.380926 -0.372349 -0.367669 -0.364742 -0.362562 -0.355882 -0.348542 -0.338076 -0.337535 -0.322033 -0.314785 -0.311666 -0.306987 -0.304086 -0.296590 -0.290307 -0.287121 -0.262112 -0.256373 -0.254098 -0.249439 -0.238585 -0.232878 -0.226434 -0.222379 -0.221240 -0.218080 -0.215664 -0.206559 -0.196956 -0.120107 -0.053749 -0.042224 -0.037711 -0.033150 -0.030157 -0.024618 -0.004458 0.037997 0.045843 0.051896 0.068932 0.083226 0.088082 0.092083 0.095242 0.095984 0.099253 0.104437 0.110107 0.113736 0.122876 0.127365 0.135962 0.137556 0.139457 0.140311 0.145898 0.148165 0.151593 0.154859 0.157137 0.161055 0.164430 0.167986 0.173727 0.179367 0.188594 0.190567 0.194248 0.200490 0.206830 0.212831 0.214134 0.220228 0.224917 0.228644 0.232018 0.240590 0.242785 0.246996 0.250030 0.256307 0.259214 0.262087 0.264984 0.267917 0.272793 0.278513 0.284310 0.288828 0.292152 0.296948 0.297751 0.300269 0.310708 0.314371 0.316449 0.323602 0.327465 0.335816 0.337631 0.342266 0.345272 0.352363 0.352741 0.359345 0.362977 0.364179 0.367835 0.373538 0.376438 0.378408 0.383212 0.385754 0.389798 0.396561 0.405527 0.405945 0.409723 0.411829 0.413600 0.416920 0.424111 0.428492 0.429950 0.435811 0.438843 0.446859 0.451971 0.458156 0.467677 0.475525 0.480848 0.482202 0.497800 0.506356 0.508019 0.515570 0.519302 0.532200 0.535863 0.545805 0.548685 0.562839 0.568558 0.571696 0.585648 0.598422 0.603626 0.605359 0.614446 0.622435 0.625716 0.634733 0.640542 0.649390 0.659457 0.665875 0.673080 0.679361 0.689702 0.702417 0.707289 0.719229 0.726600 0.734139 0.743267 0.744816 0.751435 0.761554 0.780800 0.788800 0.795912 0.804640 0.817647 0.829284 0.843254 0.855801 0.873089 0.887397 0.891753 0.910294 0.918067 0.918893 0.922874 0.929413 0.938692 0.946212 0.948369 0.959804 0.971351 0.979650 0.984788 1.004007 1.010361 1.018547 1.026718 1.033734 1.047862 1.058964 1.068561 1.073728 1.082384 1.096491 1.101680 1.117542 1.127958 1.136231 1.139782 1.153206 1.169870 1.191261 1.196318 1.200434 1.224052 1.265468 1.273864 1.296404 1.310192 1.327143 1.343181 1.373262 1.412971 1.438126 1.466126 1.507040 1.514740 1.528887 1.568374 1.599701 1.662353 1.704419 1.726205 1.753055 22.273087 22.322625 22.371594 22.398056 22.479925 22.505268 22.551702 22.562345 22.567841 22.572700 22.585842 22.605860 22.647401 22.653278 22.674603 22.689352 22.703575 22.710403 22.731251 22.785615 22.799052 31.366863 31.465623 31.481721 31.548283 31.594923 41.472733 41.502682 41.532002 41.564364</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="342">29.116354 29.117089 29.117196 29.116799 22.047493 22.043970 22.045280 22.043335 22.044038 15.959219 15.956761 15.955938 15.957222 15.953574 15.959832 15.956762 15.953053 15.954791 15.954605 15.955666 15.955530 15.956278 15.956871 15.954521 15.956020 15.955887 15.954362 15.954265 15.955893 15.953828 2.438903 2.410915 2.769728 2.649218 1.978645 1.988820 1.956668 1.963653 1.619286 1.802621 1.607977 1.705624 1.580845 1.703355 1.606747 1.619238 1.634024 1.871712 1.704198 1.792506 1.627405 1.734576 1.559512 1.453587 1.462021 1.510954 1.573637 1.557933 1.550984 1.883203 1.693999 1.751723 1.191599 1.593582 1.478292 1.646839 1.598118 1.476412 1.645208 1.588748 1.428593 1.515387 1.612826 1.665006 1.444530 1.615248 1.493968 1.428732 1.400592 1.235239 1.284071 1.283615 1.375772 1.315656 1.340639 1.394551 1.360565 1.212476 1.037674 1.629459 1.381964 1.390394 1.435067 1.443347 2.318346 2.219146 2.417467 2.330874 1.792321 2.446563 1.572551 1.200392 1.914688 1.477786 1.260231 1.475765 1.682746 2.485656 2.144697 1.726292 1.337851 1.425896 1.534999 1.439130 2.304223 1.919674 2.072699 1.353337 2.952460 1.690556 1.903268 1.724572 1.292243 1.449112 1.559280 1.831338 1.380856 1.501492 2.078312 1.696185 1.418790 1.541781 1.304753 1.635801 1.217259 1.082393 1.505391 1.380199 1.313021 1.531244 1.447422 1.470199 1.682596 1.558457 1.380689 1.719681 1.700517 1.753683 1.431388 1.364144 1.672317 1.506815 1.305986 1.373675 1.276194 1.433562 1.583839 1.541397 1.480674 1.617168 1.698548 1.510589 1.540805 1.458865 1.593346 1.415145 1.821428 1.357437 1.403734 1.598054 1.553749 1.721068 1.717948 1.589478 1.574261 1.770274 1.433518 2.067724 1.985446 1.820562 2.241761 1.992757 1.714108 1.723448 2.027011 1.679618 1.846199 1.817549 1.688125 1.685723 1.981132 1.806361 2.126192 1.808485 1.778957 2.024862 1.792121 2.007902 1.782256 2.195401 2.097541 1.934098 1.835175 1.943057 2.163557 2.084746 1.917632 1.789602 2.494759 2.149911 2.065406 2.246773 2.411165 2.267737 2.252479 2.167958 2.090011 2.276360 2.719886 2.077667 2.719102 2.076255 2.710043 2.238017 2.192938 2.370221 2.098897 2.555519 2.443494 2.655610 2.484222 3.064222 2.319984 2.412382 2.155599 2.178824 2.241009 2.169472 2.391774 2.547039 2.507891 2.503337 2.597206 2.490219 2.587404 2.274315 2.520226 2.512820 2.547997 2.466676 2.512818 2.743036 2.714324 2.641008 2.685759 2.587960 2.401904 2.885599 2.746514 2.713872 2.899789 2.931600 2.772651 2.665508 2.889154 2.744865 2.676712 2.834735 2.728551 2.923761 2.850842 2.887106 2.928779 2.940037 2.869980 2.948147 2.915895 2.935993 2.620379 2.777066 2.608757 2.829557 2.735536 2.758795 2.667330 2.789116 2.711478 2.769708 2.940886 2.781553 2.936515 2.659793 2.793317 2.965416 2.902562 2.783270 2.999629 2.845185 3.216194 3.062318 3.848864 3.735865 3.007043 2.980137 3.861722 3.115237 3.653562 4.747432 4.435299 4.918777 4.924666 5.284925 57.411517 57.408857 57.396055 57.406020 57.406536 57.405863 57.411685 57.406532 57.406946 57.405558 57.409697 57.380662 57.401423 57.394611 57.398191 57.397189 57.397927 57.384530 57.391466 57.380373 57.383527 80.065184 80.071247 80.072378 80.070422 80.073145 105.851301 105.847555 105.844499 105.838928</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.379159395184D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21139.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 23:46:36 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="342">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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   N  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  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2557999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21N5O4/c1-2-30-21(27)24-17-13-16(22)19(26(28)29)20(23-17)25-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18,24-25H,2,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,26,27,20,22,21,23,14,16,15,17,25,11,12,19,24,10,18,13,28,9,6,8,5,7,4,1,2,3/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:51O1O1OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;;;s5;s10;s10;s5s6;s11;s12;s11;s12;s7s13;s9s18;s14;s15;s16;s17;s6s8;s19s24;s20s22;s21s23;s3s4s8;s3;s29;s10;s5;s14;s15;s16;s17;s20;s21;s22;s23;s25;s26;s27;s8;s9;s9;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262116</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H21N5O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.91094"
                        y3="-4.87102"
                        z3="-1.26728"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.99932"
                        y3="-2.90387"
                        z3="-1.58133"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.87907"
                        y3="0.96024"
                        z3="1.46946"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.61989"
                        y3="1.56633"
                        z3="1.19055"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.89022"
                        y3="-0.64001"
                        z3="-0.93401"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.25885"
                        y3="-0.6959"
                        z3="-0.05923"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.92989"
                        y3="-3.55667"
                        z3="-1.17865"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.45316"
                        y3="-0.64753"
                        z3="0.8243"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.4801"
                        y3="-4.92114"
                        z3="-0.28005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.94428"
                        y3="0.8337"
                        z3="-0.79062"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.60835"
                        y3="1.47386"
                        z3="-2.01978"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.60368"
                        y3="1.20484"
                        z3="0.54975"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.1836"
                        y3="-1.38552"
                        z3="-0.54397"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.71325"
                        y3="0.79248"
                        z3="-3.25814"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.0052"
                        y3="1.08855"
                        z3="0.73312"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.06133"
                        y3="2.81725"
                        z3="-1.94474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.79277"
                        y3="1.62674"
                        z3="1.63187"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.1915"
                        y3="-2.8462"
                        z3="-0.65583"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.38656"
                        y3="-3.5551"
                        z3="-0.21855"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.27011"
                        y3="1.43241"
                        z3="-4.38969"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.58978"
                        y3="1.38985"
                        z3="1.98187"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.6089"
                        y3="3.45957"
                        z3="-3.07538"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.38094"
                        y3="1.93344"
                        z3="2.88113"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.3508"
                        y3="-1.38157"
                        z3="0.33842"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.46941"
                        y3="-2.78914"
                        z3="0.28668"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.72011"
                        y3="2.76845"
                        z3="-4.30461"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.77809"
                        y3="1.81489"
                        z3="3.06095"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.52577"
                        y3="0.70941"
                        z3="1.15303"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.18796"
                        y3="2.34429"
                        z3="1.93217"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.97239"
                        y3="2.47868"
                        z3="3.44187"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.10868"
                        y3="1.16776"
                        z3="-0.74002"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.70933"
                        y3="-1.18213"
                        z3="-1.2567"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.35505"
                        y3="-0.23872"
                        z3="-3.34718"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.63989"
                        y3="0.77387"
                        z3="-0.10448"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.98758"
                        y3="3.35832"
                        z3="-0.99471"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.29254"
                        y3="1.69953"
                        z3="1.49447"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.34914"
                        y3="0.88559"
                        z3="-5.3362"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.6737"
                        y3="1.29642"
                        z3="2.11476"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.95165"
                        y3="4.49756"
                        z3="-2.99656"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.74761"
                        y3="2.26362"
                        z3="3.7126"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.37038"
                        y3="-3.29675"
                        z3="0.64479"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.1508"
                        y3="3.26436"
                        z3="-5.1817"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.23212"
                        y3="2.0517"
                        z3="4.03016"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.3296"
                        y3="-1.15604"
                        z3="0.95906"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.66622"
                        y3="-5.43245"
                        z3="-0.64929"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.32735"
                        y3="-5.38932"
                        z3="0.03293"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.24421"
                        y3="2.48068"
                        z3="1.65012"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.55168"
                        y3="3.05051"
                        z3="1.37053"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.28285"
                        y3="3.4869"
                        z3="3.77377"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.57112"
                        y3="1.73443"
                        z3="3.99492"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.90806"
                        y3="2.34615"
                        z3="3.69981"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C21H21N5O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2557999999997</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/C21H21N5O4/c1-2-30-21(27)24-17-13-16(22)19(26(28)29)20(23-17)25-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18,24-25H,2,22H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,26,27,20,22,21,23,14,16,15,17,25,11,12,19,24,10,18,13,28,9,6,8,5,7,4,1,2,3/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:51O1O1OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;;;s5;s10;s10;s5s6;s11;s12;s11;s12;s7s13;s9s18;s14;s15;s16;s17;s6s8;s19s24;s20s22;s21s23;s3s4s8;s3;s29;s10;s5;s14;s15;s16;s17;s20;s21;s22;s23;s25;s26;s27;s8;s9;s9;s29;s29;s30;s30;s30;/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-14419.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=000262116-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262116</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000186 0.000050 0.088216 0.024219</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.841417e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2825.7148897357</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">804</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">C21H21N5O4</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="-1.098015"
                                 y3="4.941825"
                                 z3="0.764715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.359368"
                                 y3="3.063284"
                                 z3="0.583138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.765921"
                                 y3="-1.090699"
                                 z3="-1.294541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.629167"
                                 y3="-1.720242"
                                 z3="-0.528385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.271575"
                                 y3="0.767899"
                                 z3="0.015599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.022348"
                                 y3="0.711223"
                                 z3="-0.33305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.181263"
                                 y3="3.647649"
                                 z3="0.532496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.350794"
                                 y3="0.5538"
                                 z3="-0.722339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.460161"
                                 y3="4.863623"
                                 z3="0.385483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.371115"
                                 y3="-0.695805"
                                 z3="-0.191698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.613223"
                                 y3="-1.041556"
                                 z3="-1.02792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.298734"
                                 y3="-1.422006"
                                 z3="1.16349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.088172"
                                 y3="1.445291"
                                 z3="-0.025493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.266423"
                                 y3="-0.078978"
                                 z3="-1.837605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.404007"
                                 y3="-1.425343"
                                 z3="2.05219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.079533"
                                 y3="-2.382119"
                                 z3="-1.058843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.093828"
                                 y3="-2.059365"
                                 z3="1.548867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.013684"
                                 y3="2.886228"
                                 z3="0.22816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.294701"
                                 y3="3.5225"
                                 z3="0.156116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.367257"
                                 y3="-0.443484"
                                 z3="-2.647109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.307187"
                                 y3="-2.057412"
                                 z3="3.310366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.172119"
                                 y3="-2.7487"
                                 z3="-1.872863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.000303"
                                 y3="-2.696956"
                                 z3="2.80798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.220111"
                                 y3="1.329758"
                                 z3="-0.391361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.415568"
                                 y3="2.709866"
                                 z3="-0.15662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.825352"
                                 y3="-1.779294"
                                 z3="-2.669453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.103396"
                                 y3="-2.697011"
                                 z3="3.692075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.463115"
                                 y3="-0.836857"
                                 z3="-0.812124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.146574"
                                 y3="-2.529179"
                                 z3="-1.399302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.706097"
                                 y3="-3.046451"
                                 z3="-0.071486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.467225"
                                 y3="-0.978851"
                                 z3="-0.762456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.092793"
                                 y3="1.331711"
                                 z3="0.292512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.915201"
                                 y3="0.95842"
                                 z3="-1.84523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.343698"
                                 y3="-0.943851"
                                 z3="1.754586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.585757"
                                 y3="-3.138651"
                                 z3="-0.438668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.765834"
                                 y3="-2.041227"
                                 z3="0.868622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.863328"
                                 y3="0.31746"
                                 z3="-3.260306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.166168"
                                 y3="-2.054393"
                                 z3="3.991113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.515727"
                                 y3="-3.789351"
                                 z3="-1.88315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.933832"
                                 y3="-3.191988"
                                 z3="3.097464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.413957"
                                 y3="3.156518"
                                 z3="-0.193813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.677809"
                                 y3="-2.061678"
                                 z3="-3.297371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.028775"
                                 y3="-3.190464"
                                 z3="4.668047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.216204"
                                 y3="1.055792"
                                 z3="-0.931986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.617514"
                                 y3="5.409513"
                                 z3="0.613784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.386322"
                                 y3="5.280704"
                                 z3="0.328604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.903338"
                                 y3="-2.537931"
                                 z3="-2.199963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.257315"
                                 y3="-3.103912"
                                 z3="-1.712276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.054383"
                                 y3="-4.088766"
                                 z3="-0.195295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.561927"
                                 y3="-2.434686"
                                 z3="0.262488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.929964"
                                 y3="-3.035829"
                                 z3="0.712351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a44" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a9 a46" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C21H21N5O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2557999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21N5O4/c1-2-30-21(27)24-17-13-16(22)19(26(28)29)20(23-17)25-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18,24-25H,2,22H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,26,27,20,22,21,23,14,16,15,17,25,11,12,19,24,10,18,13,28,9,6,8,5,7,4,1,2,3/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1/rA:51O1O1OO1NN2NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;;;s5;s10;s10;s5s6;s11;s12;s11;s12;s7s13;s9s18;s14;s15;s16;s17;s6s8;s19s24;s20s22;s21s23;s3s4s8;s3;s29;s10;s5;s14;s15;s16;s17;s20;s21;s22;s23;s25;s26;s27;s8;s9;s9;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1488269 0.1168558 0.0868382</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= 24753 NPrTT= 127953 LenC2= 20200 LenP2D= 60643.</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= 342 RedAO= T EigKep= 6.12D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 323 323 323 325 325 MxSgAt= 51 MxSgA2= 51.</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">-1385.07742656048</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.16746940179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090042841310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.65928686115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.508182540641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.42572732111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.766440459962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.51170256816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085975247044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.46512879923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046573768923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.68348900319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218360203955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.69153418994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008045186753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70535464517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013820455226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70863510650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003280461337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70882221472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187108220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70886386636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041651635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70899844293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134576568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70894213465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056308276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70901978450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077649849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70901595885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003825646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70901986004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003901190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70902174522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001885175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70902178170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70902178272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70902178309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.70902178309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1385.70902178</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.379159367247e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.884704414476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.294121135711e+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=      374212 IEndB=      374212 NGot=   939524096 MDV=   939283831</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939283831 LenY=   939166426</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=1</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= 939523240 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= 680000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 1.09D+03 2.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 6.02D+02 5.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 1.95D+00 1.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 1.73D-03 2.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 4.95D-07 6.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 7.69D-11 8.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 1.48D-14 1.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 754 with 156 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 302.68 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">346.309 -8.329 348.431 5.050 -6.628 213.297</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">685.259 -19.691 732.556 -10.835 0.516 361.791</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">PT11355S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  8 00:34:12 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-18.81112 -18.78433 -18.78376 -18.76483 -14.19960 -14.06240 -14.03173 -14.02977 -13.99870 -10.06468 -10.00737 -10.00677 -9.99763 -9.97378 -9.96420 -9.94362 -9.92166 -9.91362 -9.90694 -9.90166 -9.90138 -9.90085 -9.90039 -9.89948 -9.89928 -9.89884 -9.89805 -9.89715 -9.89699 -9.88987 -1.08697 -1.02155 -0.94130 -0.93183 -0.92214 -0.88769 -0.87229 -0.83599 -0.77784 -0.76722 -0.76515 -0.72685 -0.70690 -0.70231 -0.67027 -0.66623 -0.66396 -0.65911 -0.62675 -0.59977 -0.59518 -0.57420 -0.55458 -0.54485 -0.53930 -0.53226 -0.52549 -0.51545 -0.51100 -0.49014 -0.48527 -0.46822 -0.46245 -0.45772 -0.45351 -0.45088 -0.43492 -0.43350 -0.42467 -0.41592 -0.41049 -0.40589 -0.40384 -0.40176 -0.39312 -0.39003 -0.38636 -0.38092 -0.37235 -0.36767 -0.36474 -0.36256 -0.35588 -0.34854 -0.33808 -0.33754 -0.32203 -0.31478 -0.31166 -0.30699 -0.30408 -0.29659 -0.29031 -0.28712 -0.26211 -0.25638 -0.25410 -0.24944 -0.23859 -0.23288 -0.22643 -0.22237 -0.22124 -0.21808 -0.21566 -0.20655 -0.19696</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.12011 -0.05375 -0.04222 -0.03770 -0.03314 -0.03015 -0.02461 -0.00445 0.03800 0.04584 0.05189 0.06893 0.08322 0.08808 0.09209 0.09525 0.09599 0.09926 0.10444 0.11011 0.11373 0.12288 0.12738 0.13596 0.13756 0.13946 0.14033 0.14589 0.14815 0.15159 0.15486 0.15713 0.16105 0.16443 0.16799 0.17373 0.17938 0.18860 0.19057 0.19426 0.20052 0.20684 0.21282 0.21415 0.22024 0.22494 0.22868 0.23204 0.24059 0.24278 0.24700 0.25006 0.25633 0.25922 0.26210 0.26499 0.26793 0.27280 0.27851 0.28430 0.28883 0.29214 0.29694 0.29775 0.30027 0.31073 0.31438 0.31646 0.32360 0.32747 0.33583 0.33765 0.34229 0.34526 0.35237 0.35276 0.35935 0.36298 0.36420 0.36784 0.37354 0.37643 0.37841 0.38321 0.38575 0.38978 0.39658 0.40554 0.40596 0.40975 0.41184 0.41359 0.41692 0.42412 0.42851 0.42999 0.43580 0.43886 0.44685 0.45201 0.45820 0.46770 0.47552 0.48089 0.48223 0.49781 0.50635 0.50801 0.51556 0.51930 0.53221 0.53586 0.54586 0.54868 0.56285 0.56853 0.57173 0.58566 0.59844 0.60357 0.60536 0.61443 0.62244 0.62571 0.63475 0.64059 0.64938 0.65945 0.66588 0.67308 0.67936 0.68970 0.70240 0.70729 0.71925 0.72662 0.73414 0.74329 0.74484 0.75150 0.76156 0.78084 0.78881 0.79592 0.80466 0.81767 0.82931 0.84326 0.85579 0.87311 0.88741 0.89176 0.91030 0.91808 0.91890 0.92287 0.92943 0.93870 0.94626 0.94837 0.95982 0.97136 0.97965 0.98480 1.00401 1.01037 1.01856 1.02672 1.03372 1.04787 1.05899 1.06856 1.07373 1.08239 1.09654 1.10169 1.11756 1.12797 1.13624 1.13980 1.15321 1.16986 1.19130 1.19634 1.20045 1.22407 1.26547 1.27387 1.29640 1.31021 1.32716 1.34320 1.37327 1.41301 1.43807 1.46613 1.50704 1.51474 1.52889 1.56834 1.59971 1.66234 1.70441 1.72621 1.75306 22.27309 22.32263 22.37160 22.39806 22.47992 22.50527 22.55170 22.56235 22.56784 22.57270 22.58584 22.60586 22.64741 22.65328 22.67461 22.68936 22.70357 22.71040 22.73125 22.78562 22.79905 31.36687 31.46562 31.48171 31.54828 31.59492 41.47273 41.50268 41.53200 41.56436</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.282602 -0.276791 -0.317581 -0.229541 -0.416039 -0.065798 0.032801 -0.444931 -0.667736 -0.339281 0.378731 0.495125 0.154749 -0.429677 -0.385207 -0.369192 -0.447290 0.066398 0.457958 -0.227171 -0.236203 -0.237444 -0.239794 0.259323 -0.571740 -0.249881 -0.247431 0.276529 -0.254579 -0.659393 0.290277 0.365239 0.249685 0.247210 0.251239 0.310995 0.225736 0.224255 0.225294 0.223291 0.226614 0.227932 0.225230 0.342107 0.370270 0.311557 0.225452 0.239177 0.219703 0.225342 0.247081</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.282602 -0.276791 -0.317581 -0.229541 -0.050800 -0.065798 0.032801 -0.102824 0.014091 -0.049004 0.378731 0.495125 0.154749 -0.179991 -0.137997 -0.117953 -0.136294 0.066398 0.457958 -0.001435 -0.011948 -0.012149 -0.016504 0.259323 -0.345125 -0.021948 -0.022201 0.276529 0.210050 0.032733</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.62433851e+00 -2.34759397e-01 -4.31720204e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.46308720e+02 -8.32888832e+00 3.48431406e+02 5.04957942e+00 -6.62835929e+00 2.13296609e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.8339 -0.0012 -0.0011 -0.0010 1.5840 5.4171 19.3389 22.6194 29.1319</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">19.3071 22.5250 29.1145 34.2925 35.1016 47.8305 53.6603 64.9199 66.1153 73.1411 92.6987 93.0227 109.8713 155.9479 172.9962 186.7340 199.7275 209.5714 221.5014 233.5608 250.9545 277.3841 294.9640 301.6422 327.6857 342.9679 365.9996 392.8162 403.5178 406.4677 407.6833 433.2794 457.2447 476.8310 505.4682 520.8964 540.7674 587.8715 596.5485 604.4664 614.1019 617.2684 625.0644 647.9979 649.8205 659.8020 678.2496 699.0747 704.4382 708.5474 709.5130 718.5823 729.7005 745.0564 767.1387 772.8533 776.2965 794.6036 800.0928 806.5064 841.1793 859.0498 863.2891 864.2774 871.9471 931.2832 934.0734 943.3266 982.3668 983.1289 986.4505 990.0802 990.4088 997.0856 1005.2223 1023.6823 1028.8966 1030.1947 1033.6550 1068.0230 1083.3576 1086.3116 1092.5963 1097.4274 1138.1402 1157.6072 1171.4121 1172.2176 1172.8140 1186.4283 1194.1645 1196.8108 1207.1141 1214.7667 1219.1672 1242.2859 1271.0270 1283.1745 1295.2419 1321.6951 1332.9873 1354.1260 1357.7865 1379.9662 1385.9837 1392.4268 1406.3915 1424.5864 1435.5754 1447.4163 1459.0021 1463.6369 1474.0263 1483.8270 1484.0078 1485.9744 1505.1105 1523.3382 1569.7652 1584.7268 1591.6183 1594.8592 1598.2421 1610.9030 1615.1767 1687.3083 2992.3472 3020.5843 3031.0525 3087.9420 3091.6034 3116.3488 3118.0777 3122.2328 3123.1551 3129.2658 3134.8986 3141.7400 3144.1583 3144.3581 3149.6153 3159.6209 3164.1560 3326.0461 3361.9239 3551.3968 3637.3839</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">5.2513 4.3929 4.5954 4.2892 6.0024 4.0647 5.9305 4.5046 5.9064 4.8195 6.3645 5.0532 6.0477 4.3775 5.0979 5.9006 4.3930 1.8099 3.1878 5.0141 5.3599 3.4203 6.2984 4.6838 4.5624 6.1730 4.7456 5.0731 2.8421 3.5313 4.3351 4.5381 4.4859 3.6107 1.1670 7.1652 4.6987 4.8392 3.1533 2.8433 5.7049 6.3950 5.4041 2.5843 3.8266 4.3794 7.0824 5.8456 1.9811 4.1530 1.8922 4.8380 2.9568 1.8827 1.2399 3.8751 2.3071 1.2868 1.9809 1.2280 3.3679 1.2624 4.0336 1.2545 3.4389 1.8914 2.2547 1.7149 4.1293 1.4046 1.7321 6.0397 3.0733 1.3138 1.3699 3.3261 3.0295 2.4339 2.9381 1.8313 2.7724 2.0346 1.9533 2.3278 3.0375 1.7644 1.9377 1.2892 1.1269 2.4858 1.1399 1.2374 3.2556 2.0651 2.1005 4.9647 1.5637 1.1095 1.7320 1.6020 1.9296 1.3534 1.2410 7.1937 4.9839 1.2378 3.8560 2.5153 2.2542 2.0949 1.0913 1.0553 3.4723 1.3484 1.5441 2.1784 2.9419 2.6395 1.7444 3.4951 5.5444 6.0721 4.4945 5.7937 6.0138 8.5539 1.0361 1.0825 1.0597 1.0973 1.1032 1.0856 1.1062 1.0844 1.0877 1.0875 1.0926 1.0921 1.0930 1.0962 1.0960 1.1015 1.1015 1.0792 1.0579 1.0762 1.0930</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0012 0.0013 0.0023 0.0030 0.0044 0.0055 0.0101 0.0112 0.0152 0.0152 0.0322 0.0258 0.0430 0.0627 0.0899 0.1212 0.1032 0.0468 0.0921 0.1612 0.1989 0.1550 0.3229 0.2511 0.2886 0.4278 0.3745 0.4612 0.2727 0.3437 0.4245 0.5020 0.5526 0.4837 0.1757 1.1455 0.8096 0.9853 0.6612 0.6121 1.2676 1.4356 1.2440 0.6394 0.9520 1.1233 1.9196 1.6832 0.5792 1.2284 0.5612 1.4719 0.9276 0.6157 0.4299 1.3637 0.8192 0.4787 0.7471 0.4706 1.4041 0.5489 1.7712 0.5521 1.5405 0.9665 1.1591 0.8991 2.3479 0.7999 0.9930 3.4882 1.7762 0.7696 0.8156 2.0536 1.8896 1.5219 1.8495 1.2308 1.9171 1.4146 1.3739 1.6517 2.3182 1.3931 1.5666 1.0438 0.9133 2.0616 0.9578 1.0443 2.7950 1.7954 1.8395 4.5142 1.4884 1.0763 1.7120 1.6488 2.0201 1.4621 1.3480 8.0713 5.6407 1.4140 4.4937 3.0075 2.7371 2.5859 1.3686 1.3320 4.4450 1.7492 2.0035 2.8341 3.9266 3.6088 2.5325 5.1715 8.2753 9.0998 6.7642 8.8581 9.2436 14.3484 5.4659 5.8191 5.7363 6.1649 6.2123 6.2115 6.3368 6.2283 6.2509 6.2743 6.3262 6.3509 6.3664 6.3855 6.4055 6.4792 6.4975 7.0342 7.0450 7.9970 8.5205</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="147">0.5200 0.6650 0.7694 0.1902 0.0388 0.2067 0.7229 1.0075 5.9806 0.5375 0.0119 1.6085 0.5604 0.6071 3.1376 2.0014 1.8390 4.2692 0.2909 3.8513 3.1530 1.9809 1.4692 1.2700 19.0723 0.5026 15.7179 6.2861 0.0666 2.8281 3.2071 7.3704 1.4654 4.5575 123.2456 9.9881 13.0743 21.2003 18.1318 10.0718 1.8027 1.0455 5.2231 51.9196 7.4717 19.7799 12.3873 3.6668 40.9443 26.3239 38.4768 26.2721 50.4890 56.6971 55.7849 6.7912 28.4913 69.2456 163.6122 6.5577 24.0495 3.5627 6.5033 0.5983 17.0190 33.7451 32.7844 12.8162 5.0564 0.5976 0.2292 1.1786 0.2850 0.3511 3.9171 87.6672 84.8402 29.1472 10.7938 76.3050 206.7880 186.5925 151.4397 52.7808 220.0721 14.2931 33.0252 14.5144 4.3286 7.4590 10.6778 2.9712 77.9483 6.4153 53.1015 414.7366 7.8781 5.3086 17.3897 1.5853 5.8488 0.2604 12.5824 4.1836 1.4006 34.0901 131.0422 154.8194 7.2701 5.9625 28.4380 5.7280 261.9867 2.4819 30.8288 22.8302 571.9740 159.4290 177.5110 430.1507 148.8722 4.3990 812.4976 9.8379 6.9503 279.6382 19.9638 26.9229 35.0108 37.7707 1.3184 3.9131 37.2399 2.0911 9.6289 1.0107 26.2504 20.4073 14.1650 6.1854 36.9547 42.7096 25.3842 47.4921 131.1234 52.6586 67.4273</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="51">8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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      </module>
   </module>
</module>
