<?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-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160368</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.8224"
                        y3="0.8645"
                        z3="-2.2144"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.1042"
                        y3="-1.7727"
                        z3="-1.9148"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.4145"
                        y3="-0.5458"
                        z3="1.6832"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.3550"
                        y3="-0.8476"
                        z3="2.5875"/>
                  <atom elementType="O" id="a5" x3="5.0343" y3="4.4735" z3="0.3741"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.2192"
                        y3="3.5966"
                        z3="-1.3506"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.5980"
                        y3="-0.9516"
                        z3="1.8955"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.6394"
                        y3="1.2308"
                        z3="1.3241"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-6.1684"
                        y3="2.1205"
                        z3="-0.8237"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-7.5556"
                        y3="3.2523"
                        z3="0.7067"/>
                  <atom elementType="N"
                        id="a11"
                        x3="4.1495"
                        y3="-0.7903"
                        z3="0.1850"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.4221"
                        y3="-1.2797"
                        z3="-0.1269"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.7865"
                        y3="-1.9539"
                        z3="1.2299"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9225"
                        y3="-1.0296"
                        z3="-0.2434"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.2187"
                        y3="-0.0056"
                        z3="-0.0695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.8607"
                        y3="0.1326"
                        z3="1.1001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.1481"
                        y3="-2.3424"
                        z3="-0.3450"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.3768"
                        y3="1.0191"
                        z3="-1.1304"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.6668"
                        y3="-2.1022"
                        z3="-0.4847"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.7592"
                        y3="2.1964"
                        z3="0.3459"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.1364"
                        y3="-2.0147"
                        z3="0.6523"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.0989"
                        y3="-1.9685"
                        z3="-1.7518"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.0754"
                        y3="-1.6599"
                        z3="-0.7448"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.5075"
                        y3="-1.7937"
                        z3="0.5222"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.2721"
                        y3="-1.7474"
                        z3="-1.8818"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.5589"
                        y3="-0.4704"
                        z3="0.1901"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.8562"
                        y3="0.9051"
                        z3="-0.4192"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.5048"
                        y3="-1.4290"
                        z3="-0.8806"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.2420"
                        y3="2.1064"
                        z3="0.3109"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.0602"
                        y3="-0.6311"
                        z3="1.6106"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.5542"
                        y3="3.4384"
                        z3="-0.3363"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.7708"
                        y3="-1.9041"
                        z3="-0.9584"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.3741"
                        y3="-2.8631"
                        z3="1.0634"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.9202"
                        y3="-2.2012"
                        z3="1.8496"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7151"
                        y3="-0.4205"
                        z3="-1.1326"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.5630"
                        y3="-0.4462"
                        z3="0.6152"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.0513"
                        y3="-1.0804"
                        z3="2.7898"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.5034"
                        y3="-2.9219"
                        z3="-1.2071"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.3200"
                        y3="-2.9807"
                        z3="0.5292"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.1116"
                        y3="1.3039"
                        z3="2.2174"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.2944"
                        y3="-2.1223"
                        z3="1.6443"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.7149"
                        y3="-2.0321"
                        z3="-2.6449"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.1000"
                        y3="-1.7631"
                        z3="1.4318"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.6940"
                        y3="-1.6409"
                        z3="-2.8778"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.0662"
                        y3="-1.2363"
                        z3="-0.4101"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.9438"
                        y3="1.0477"
                        z3="-0.4658"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.5068"
                        y3="0.9146"
                        z3="-1.4602"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.7210"
                        y3="4.0260"
                        z3="0.0722"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.0031"
                        y3="3.2907"
                        z3="1.6160"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.6056"
                        y3="-0.4557"
                        z3="0.9737"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.1517"
                        y3="2.0023"
                        z3="0.3396"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.6194"
                        y3="2.1418"
                        z3="1.3388"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.7394"
                        y3="-0.6662"
                        z3="2.6009"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.2495"
                        y3="5.3400"
                        z3="-0.0323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a10 a49" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 N 5 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.2438999999997</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/C20H23N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,12-13,22-24,26,30H,3,6-9,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,24,25,14,27,29,13,19,23,12,26,31,15,16,28,18,30,20,10,7,11,8,9,5,6,2,1,3,4/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:54O1O1OO1OO1NNN2NNCCCC3C3CC3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s12;s12;s7s8s15;s14;s1s9s15;s17;s8s9s10;s19;s19;;s21s23;s22s23;s11;s26;s2s11s23;s27;s3s4s26;s5s6s29;s12;s13;s13;s14;s14;s7;s17;s17;s8;s21;s22;s24;s25;s26;s27;s27;s10;s10;s11;s29;s29;s3;s5;/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-1789.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=000160368.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000160368</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 17 17 17 19 19 21 21 22 22 23 23 23 24 25 26 26 26 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">18 28 30 53 30 31 54 31 13 16 37 16 20 40 18 20 20 48 49 26 28 50 13 14 15 32 33 34 17 35 36 16 18 19 38 39 21 22 24 41 25 42 24 25 28 43 44 27 30 45 29 46 47 31 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.2273 1.2438 1.3589 0.9809 1.2241 1.3588 0.981 1.2231 1.4513 1.3701 1.0109 1.3648 1.3797 1.0131 1.3906 1.3125 1.3709 1.0142 1.0142 1.4453 1.3997 1.0148 1.5583 1.5248 1.5037 1.0967 1.0953 1.0935 1.5276 1.0976 1.0985 1.3414 1.4834 1.5071 1.0979 1.096 1.3948 1.395 1.3949 1.0868 1.3948 1.0868 1.3949 1.3949 1.4543 1.086 1.0869 1.5335 1.5149 1.0974 1.5341 1.0979 1.0981 1.5135 1.0956 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">30 31 13 13 16 16 16 20 18 20 20 48 26 26 28 13 13 13 14 14 15 7 7 7 12 12 33 12 12 12 17 17 35 12 12 16 7 7 8 14 14 14 19 19 38 1 1 9 17 17 21 8 8 9 19 19 24 19 19 25 24 24 25 21 21 23 22 22 23 11 11 11 27 27 30 26 26 26 29 29 46 2 2 11 27 27 27 31 31 51 3 3 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 5 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">53 54 16 37 37 20 40 40 20 48 49 49 28 50 50 14 15 32 15 32 32 12 33 34 33 34 34 17 35 36 35 36 36 16 18 18 8 15 15 19 38 39 38 39 39 9 15 15 21 22 22 9 10 10 24 41 41 25 42 42 25 28 28 23 43 43 23 44 44 27 30 45 30 45 45 29 46 47 46 47 47 11 23 23 31 51 52 51 52 52 4 26 26 6 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">111.8615 111.8605 112.7979 124.6456 121.9007 119.7578 117.9525 122.2896 119.9049 121.1767 121.4306 117.3926 123.5642 116.5477 119.6883 111.5603 102.0913 109.8436 112.6403 110.374 110.0532 103.3728 110.0622 109.8328 110.6247 113.9563 108.8713 111.2661 109.8016 110.441 109.1017 110.0284 106.0598 111.9706 127.9118 120.094 130.6083 109.4453 119.9411 111.5588 109.9866 111.5892 109.2337 108.7179 105.5556 123.484 119.7689 116.7468 120.027 119.9735 119.9995 123.5195 113.7592 122.7212 119.9956 120.6343 119.3693 120.0012 120.6697 119.3288 119.994 120.014 119.992 120.0071 117.557 122.4092 120.0025 118.8481 121.1486 112.718 107.6096 107.1219 113.8009 108.6082 106.6096 115.8283 108.9909 108.8284 108.3672 108.4817 105.8927 122.4906 120.4937 117.0062 113.7708 109.6628 109.5062 107.4637 107.5609 108.7413 122.8598 111.9144 125.1997 122.8906 111.5884 125.4929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="145">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">53 53 54 54 16 16 16 37 37 37 13 13 37 37 20 20 40 40 16 16 40 40 20 20 18 18 48 48 49 49 28 28 28 50 50 50 26 26 50 50 14 14 14 15 15 15 32 32 32 13 13 13 15 15 15 32 32 32 13 13 14 14 32 32 12 12 12 35 35 35 36 36 36 12 12 18 18 12 12 16 16 14 14 38 38 39 39 17 17 22 22 17 17 21 21 19 19 41 41 19 19 42 42 25 25 28 28 24 24 28 28 24 24 25 25 11 11 11 30 30 30 45 45 45 11 11 27 27 45 45 26 26 26 46 46 46 47 47 47 27 27 51 51 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">30 30 31 31 13 13 13 13 13 13 16 16 16 16 16 16 16 16 20 20 20 20 18 18 20 20 20 20 20 20 26 26 26 26 26 26 28 28 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">4 26 6 29 12 33 34 12 33 34 8 15 8 15 7 15 7 15 9 10 9 10 1 15 8 10 8 9 8 9 27 30 45 27 30 45 2 23 2 23 7 33 34 7 33 34 7 33 34 17 35 36 17 35 36 17 35 36 16 18 16 18 16 18 19 38 39 19 38 39 19 38 39 7 8 7 8 1 9 1 9 21 22 21 22 21 22 24 41 24 41 25 42 25 42 23 43 23 43 23 44 23 44 21 43 21 43 22 44 22 44 2 11 2 11 29 46 47 29 46 47 29 46 47 3 4 3 4 3 4 31 51 52 31 51 52 31 51 52 5 6 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">-0.7313 -178.9641 0.697 178.8673 5.5764 -112.6054 127.5422 176.4113 58.2295 -61.6229 175.6586 -3.4782 4.5377 -174.5992 -179.2417 -0.181 0.8524 179.913 0.7352 -179.1992 -179.3631 0.7025 178.0861 -1.7369 0.3226 -179.7488 179.998 0.063 -0.0884 179.9766 88.7023 -145.0055 -30.7009 -86.1331 40.159 154.4637 -0.0079 -178.889 174.6735 -4.2075 115.3018 -126.9089 -3.8571 -5.225 112.5644 -124.3838 -121.9762 -4.1868 118.865 67.716 -171.3961 -54.7819 -178.1523 -57.2644 59.3499 -54.702 66.1859 -177.1999 3.6811 -174.5289 -116.0906 65.6994 120.2809 -57.9291 179.0053 57.6328 -59.163 57.7075 -63.6651 179.5392 -58.2592 -179.6318 63.5724 -0.4211 -179.6649 177.9467 -1.2971 0.506 -179.6641 -177.5754 2.2546 89.994 -90.0602 -148.1973 31.7485 -33.4822 146.4636 179.9364 0.2548 -0.0094 -179.691 -179.942 0.2221 0.0038 -179.8321 0.0142 -178.1494 179.6999 1.5363 -0.003 -179.6866 179.835 0.1515 -0.0135 178.0581 179.9777 -1.9508 0.0079 179.684 -179.9833 -0.3071 154.09 -27.0053 -25.9188 152.9859 62.4761 -175.0574 -60.013 -60.4208 62.0457 177.0901 -178.986 -56.5196 58.5249 170.8607 -7.3227 -63.4885 118.3281 56.2149 -121.9685 -179.4819 -59.1103 60.1345 57.7223 178.0939 -62.6613 -56.8096 63.5619 -177.1932 -177.5805 0.5324 60.8181 -121.069 -56.1084 122.0046</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">307</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27028 NPrTT= 139321 LenC2= 18508 LenP2D= 55399.</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= 356 RedAO= T EigKep= 6.88D-04 NBF= 356</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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 26 out of a maximum of 307</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="156">0.00116 0.00138 0.00150 0.00208 0.00324 0.00332 0.00395 0.00453 0.00558 0.00600 0.00767 0.00812 0.01266 0.01344 0.01476 0.01581 0.01684 0.01832 0.01939 0.02070 0.02117 0.02149 0.02152 0.02158 0.02164 0.02170 0.02177 0.02198 0.02220 0.02232 0.02234 0.02266 0.02406 0.03483 0.03628 0.03674 0.03913 0.04052 0.04182 0.04334 0.04497 0.04574 0.04648 0.04785 0.04885 0.04918 0.05167 0.05469 0.05558 0.05646 0.05797 0.06262 0.06470 0.08278 0.08385 0.08591 0.08806 0.09228 0.09461 0.12178 0.12244 0.12684 0.12856 0.13174 0.13541 0.14670 0.15464 0.15748 0.15958 0.15966 0.15989 0.15999 0.16021 0.16060 0.16067 0.17984 0.18383 0.19864 0.21187 0.21830 0.21903 0.22031 0.22192 0.22386 0.22980 0.23380 0.23596 0.24105 0.24396 0.24526 0.24802 0.24916 0.24970 0.25015 0.25031 0.25219 0.25445 0.25505 0.25606 0.27032 0.28404 0.28826 0.29351 0.29740 0.29941 0.30622 0.31020 0.31676 0.31982 0.32916 0.33838 0.33852 0.33920 0.33927 0.33969 0.34011 0.34050 0.34155 0.34186 0.34215 0.34335 0.34505 0.35178 0.35186 0.35224 0.35381 0.36987 0.38324 0.39413 0.42264 0.42585 0.42994 0.45213 0.45267 0.45382 0.45489 0.45559 0.46119 0.46326 0.46468 0.46647 0.46956 0.47233 0.49394 0.50469 0.50993 0.51195 0.51257 0.51532 0.52494 0.53146 0.62905 0.85260 0.89046 0.93362 0.93951</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.16776179D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="297">2.40240 2.40913 2.62733 1.88130 2.36950 2.65562 1.88194 2.36117 2.83454 2.62876 1.92853 2.62956 2.68432 1.92922 2.73039 2.48999 2.62242 1.92282 1.92138 2.77021 2.62111 1.93292 2.98398 2.93421 2.87588 2.09363 2.09293 2.08821 2.93605 2.08871 2.09374 2.61122 2.75033 2.87263 2.09564 2.09411 2.67989 2.68552 2.66635 2.07274 2.65833 2.07235 2.68202 2.68191 2.84222 2.07290 2.06898 2.94927 2.88020 2.09306 2.90661 2.08576 2.08419 2.86443 2.09129 2.09432 1.91741 1.90343 1.88817 2.10059 2.14385 2.03279 2.12030 2.11814 2.11546 2.01873 2.15033 2.08406 2.10668 2.03808 2.13329 1.98425 1.79194 1.92468 1.95480 1.87645 1.93198 1.83450 1.92107 1.92125 1.94596 1.94809 1.89279 1.96557 1.88005 1.91469 1.91033 1.92050 1.86984 1.90760 2.25569 2.11745 2.17908 1.98118 2.12194 1.96470 1.88349 1.91740 1.91665 1.91363 1.86512 2.10951 2.16686 2.00667 2.11671 2.10520 2.06119 2.16962 2.01242 2.10107 2.11506 2.08288 2.08520 2.11154 2.08413 2.08751 2.07110 2.16305 2.04885 2.10083 2.06464 2.11717 2.10657 2.11840 2.05820 1.98322 1.87531 1.90024 1.94628 1.85754 1.89974 1.97141 1.89528 1.86606 1.92911 1.92477 1.87357 2.10546 2.13443 2.04326 1.95845 1.93585 1.95829 1.88438 1.87446 1.84704 2.14200 1.94877 2.19227 2.12758 1.93325 2.22235 0.00740 3.13125 0.00885 -3.13690 0.18917 -1.90837 2.28933 2.78309 0.68555 -1.39993 3.06351 -0.12530 0.48613 -2.70269 3.11579 0.02503 0.13765 -2.95311 -0.02609 3.12816 2.95227 -0.17667 -3.09103 0.06842 -0.02315 3.10518 3.11860 -0.01087 -0.28614 2.86757 1.35047 -2.77104 -0.71625 -1.89737 0.26431 2.31910 -0.08227 3.06774 -3.11170 0.03830 1.93564 -2.26657 -0.14668 -0.17962 1.90136 -2.26194 -2.23878 -0.15780 1.96209 1.28230 -2.89272 -0.86305 -2.97936 -0.87119 1.15847 -0.85331 1.25486 -2.99866 0.11489 -3.10226 -2.02040 1.04564 2.16889 -1.04826 3.12628 1.00840 -1.01902 1.03554 -1.08234 -3.10977 -1.01480 -3.13269 1.12307 0.00066 3.09676 -3.07245 0.02366 0.03321 -3.12690 3.09132 -0.06880 1.87532 -1.25221 -2.30900 0.84666 -0.26468 2.89098 -3.12059 0.03105 0.00728 -3.12426 3.12598 -0.01867 -0.00199 3.13655 -0.00187 -3.10833 3.12965 0.02320 -0.00876 3.12573 3.13589 -0.01280 -0.00878 3.09660 -3.12878 -0.02341 0.01405 -3.12068 3.13547 0.00074 2.89161 -0.25854 -0.22864 2.90438 1.02676 -3.11010 -1.09356 -1.09585 1.05047 3.06702 3.11788 -1.01898 0.99756 3.00079 -0.15917 -1.09837 2.02485 0.94568 -2.21428 -3.11221 -1.00303 1.05859 1.04356 -3.13044 -1.06882 -1.02541 1.08378 -3.13779 3.11823 -0.02780 0.97961 -2.16642 -1.00499 2.13216</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000056 0.000007 0.005605 0.001238</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">-1.010810e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 17 17 17 19 19 21 21 22 22 23 23 23 24 25 26 26 26 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">18 28 30 53 30 31 54 31 13 16 37 16 20 40 18 20 20 48 49 26 28 50 13 14 15 32 33 34 17 35 36 16 18 19 38 39 21 22 24 41 25 42 24 25 28 43 44 27 30 45 29 46 47 31 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.2713 1.2749 1.3903 0.9955 1.2539 1.4053 0.9959 1.2495 1.5 1.3911 1.0205 1.3915 1.4205 1.0209 1.4449 1.3176 1.3877 1.0175 1.0168 1.4659 1.387 1.0229 1.5791 1.5527 1.5218 1.1079 1.1075 1.105 1.5537 1.1053 1.108 1.3818 1.4554 1.5201 1.109 1.1082 1.4181 1.4211 1.411 1.0968 1.4067 1.0966 1.4193 1.4192 1.504 1.0969 1.0949 1.5607 1.5241 1.1076 1.5381 1.1037 1.1029 1.5158 1.1067 1.1083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">30 31 13 13 16 16 16 20 18 20 20 48 26 26 28 13 13 13 14 14 15 7 7 7 12 12 33 12 12 12 17 17 35 12 12 16 7 7 8 14 14 14 19 19 38 1 1 9 17 17 21 8 8 9 19 19 24 19 19 25 24 24 25 21 21 23 22 22 23 11 11 11 27 27 30 26 26 26 29 29 46 2 2 11 27 27 27 31 31 51 3 3 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 5 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">53 54 16 37 37 20 40 40 20 48 49 49 28 50 50 14 15 32 15 32 32 12 33 34 33 34 34 17 35 36 35 36 36 16 18 18 8 15 15 19 38 39 38 39 39 9 15 15 21 22 22 9 10 10 24 41 41 25 42 42 25 28 28 23 43 43 23 44 44 27 30 45 30 45 45 29 46 47 46 47 47 11 23 23 31 51 52 51 52 52 4 26 26 6 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">109.8589 109.0577 108.181 120.3431 122.8212 116.4689 121.4804 121.3528 121.2051 115.6553 123.1841 119.3903 120.6951 116.7699 122.2341 113.6864 102.6696 110.2749 112.0025 107.514 110.6965 105.1102 110.0687 110.079 111.4947 111.6169 108.4496 112.6185 107.7215 109.7037 109.4508 110.037 107.1337 109.2974 129.2396 121.321 124.8493 113.5151 121.5787 112.5628 107.9148 109.8597 109.8177 109.6465 106.8656 120.8647 124.1558 114.9707 121.2815 120.6166 118.0971 124.3122 115.2985 120.3853 121.1835 119.3412 119.4729 120.9832 119.411 119.6055 118.6632 123.9379 117.3881 120.3704 118.2902 121.3082 120.6979 121.374 117.9269 113.6269 107.4492 108.8706 111.5209 106.4251 108.8494 112.9516 108.5903 106.9177 110.5303 110.2836 107.3483 120.6288 122.2928 117.0766 112.2134 110.913 112.2007 107.9647 107.3997 105.8312 122.7258 111.658 125.6075 121.9014 110.7643 127.3338</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="144">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">53 53 54 54 16 16 16 37 37 37 13 13 37 37 20 20 40 40 16 16 40 40 20 20 18 18 48 48 49 49 28 28 28 50 50 50 26 26 50 50 14 14 14 15 15 15 32 32 32 13 13 13 15 15 15 32 32 32 13 13 14 14 32 32 12 12 12 35 35 35 36 36 36 12 12 18 18 12 12 16 16 14 14 38 38 39 39 17 17 22 22 17 17 21 21 19 19 41 41 19 19 42 42 25 25 28 28 24 24 28 28 24 24 25 25 11 11 11 30 30 30 45 45 45 11 11 27 27 45 45 26 26 26 46 46 46 47 47 47 27 27 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">30 30 31 31 13 13 13 13 13 13 16 16 16 16 16 16 16 16 20 20 20 20 18 18 20 20 20 20 20 20 26 26 26 26 26 26 28 28 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 29 29 29 29 29 29 29 29 29 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">4 26 6 29 12 33 34 12 33 34 8 15 8 15 7 15 7 15 9 10 9 10 1 15 8 10 8 9 8 9 27 30 45 27 30 45 2 23 2 23 7 33 34 7 33 34 7 33 34 17 35 36 17 35 36 17 35 36 16 18 16 18 16 18 19 38 39 19 38 39 19 38 39 7 8 7 8 1 9 1 9 21 22 21 22 21 22 24 41 24 41 25 42 25 42 23 43 23 43 23 44 23 44 21 43 21 43 22 44 22 44 2 11 2 11 29 46 47 29 46 47 29 46 47 3 4 3 4 3 4 31 51 52 31 51 52 31 51 52 5 6 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">0.4353 179.4173 0.511 -179.7286 10.847 -109.3328 131.1772 159.4192 39.2394 -80.2506 175.5317 -7.1843 27.9079 -154.808 178.5227 1.4462 7.9738 -169.1028 -1.5097 179.2222 169.0522 -10.2159 -177.0755 3.9616 -1.3397 177.8932 178.6628 -0.6363 -16.6212 164.0796 77.3962 -158.7401 -41.0078 -108.7642 15.0995 132.8318 -4.7212 175.7534 -178.2174 2.2572 110.8944 -129.8744 -8.4141 -10.2998 108.9314 -129.6082 -128.2828 -9.0516 112.4088 73.4835 -165.7291 -49.4365 -170.6942 -49.9068 66.3858 -48.8761 71.9113 -171.7962 6.5884 -177.7724 -115.7513 59.8878 124.2731 -60.0877 179.1282 57.7854 -58.3798 59.3364 -62.0064 -178.1716 -58.1385 -179.4813 64.3536 0.0368 177.4206 -176.0102 1.3736 1.9088 -179.167 177.0898 -3.986 107.3988 -71.7834 -132.3495 48.4683 -15.2133 165.6046 -178.787 1.7887 0.4152 -179.0091 179.0954 -1.0807 -0.1123 179.7116 -0.1086 -178.1021 179.315 1.3215 -0.5004 179.0949 179.676 -0.7287 -0.4987 177.4333 -179.2668 -1.3348 0.8007 -178.8082 179.6496 0.0407 165.7475 -14.7355 -13.035 166.4819 58.8519 -178.1743 -62.6351 -62.7708 60.203 175.7422 178.6537 -58.3725 57.1667 171.9603 -9.0932 -62.9021 116.0445 54.2142 -126.8392 -178.272 -57.4282 60.6953 59.8392 -179.3171 -61.1935 -58.7064 62.1373 -179.7391 178.7015 -1.5544 56.1719 -124.0839 -57.5405</array>
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                               delimiter="|"
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                     </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="-4.8224"
                                 y3="0.8645"
                                 z3="-2.2144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.1042"
                                 y3="-1.7727"
                                 z3="-1.9148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.4145"
                                 y3="-0.5458"
                                 z3="1.6832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.3550"
                                 y3="-0.8476"
                                 z3="2.5875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.0343" y3="4.4735" z3="0.3741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.2192"
                                 y3="3.5966"
                                 z3="-1.3506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.5980"
                                 y3="-0.9516"
                                 z3="1.8955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.6394"
                                 y3="1.2308"
                                 z3="1.3241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.1684"
                                 y3="2.1205"
                                 z3="-0.8237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-7.5556"
                                 y3="3.2523"
                                 z3="0.7067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.1495"
                                 y3="-0.7903"
                                 z3="0.1850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.4221"
                                 y3="-1.2797"
                                 z3="-0.1269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.7865"
                                 y3="-1.9539"
                                 z3="1.2299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.9225"
                                 y3="-1.0296"
                                 z3="-0.2434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.2187"
                                 y3="-0.0056"
                                 z3="-0.0695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.8607"
                                 y3="0.1326"
                                 z3="1.1001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.1481"
                                 y3="-2.3424"
                                 z3="-0.3450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.3768"
                                 y3="1.0191"
                                 z3="-1.1304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.6668"
                                 y3="-2.1022"
                                 z3="-0.4847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.7592"
                                 y3="2.1964"
                                 z3="0.3459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.1364"
                                 y3="-2.0147"
                                 z3="0.6523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.0989"
                                 y3="-1.9685"
                                 z3="-1.7518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.0754"
                                 y3="-1.6599"
                                 z3="-0.7448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.5075"
                                 y3="-1.7937"
                                 z3="0.5222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.2721"
                                 y3="-1.7474"
                                 z3="-1.8818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.5589"
                                 y3="-0.4704"
                                 z3="0.1901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.8562"
                                 y3="0.9051"
                                 z3="-0.4192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.5048"
                                 y3="-1.4290"
                                 z3="-0.8806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.2420"
                                 y3="2.1064"
                                 z3="0.3109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.0602"
                                 y3="-0.6311"
                                 z3="1.6106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.5542"
                                 y3="3.4384"
                                 z3="-0.3363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.7708"
                                 y3="-1.9041"
                                 z3="-0.9584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.3741"
                                 y3="-2.8631"
                                 z3="1.0634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.9202"
                                 y3="-2.2012"
                                 z3="1.8496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.7151"
                                 y3="-0.4205"
                                 z3="-1.1326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.5630"
                                 y3="-0.4462"
                                 z3="0.6152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.0513"
                                 y3="-1.0804"
                                 z3="2.7898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.5034"
                                 y3="-2.9219"
                                 z3="-1.2071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.3200"
                                 y3="-2.9807"
                                 z3="0.5292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.1116"
                                 y3="1.3039"
                                 z3="2.2174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.2944"
                                 y3="-2.1223"
                                 z3="1.6443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.7149"
                                 y3="-2.0321"
                                 z3="-2.6449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.1000"
                                 y3="-1.7631"
                                 z3="1.4318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.6940"
                                 y3="-1.6409"
                                 z3="-2.8778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.0662"
                                 y3="-1.2363"
                                 z3="-0.4101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.9438"
                                 y3="1.0477"
                                 z3="-0.4658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.5068"
                                 y3="0.9146"
                                 z3="-1.4602">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.7210"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.0031"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.6194"
                                 y3="2.1418"
                                 z3="1.3388">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a54"
                                 x3="5.2495"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a53" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a54" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a10 a49" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a50" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.2438999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,12-13,22-24,26,30H,3,6-9,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,24,25,14,27,29,13,19,23,12,26,31,15,16,28,18,30,20,10,7,11,8,9,5,6,2,1,3,4/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:54O1O1OO1OO1NNN2NNCCCC3C3CC3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s12;s12;s7s8s15;s14;s1s9s15;s17;s8s9s10;s19;s19;;s21s23;s22s23;s11;s26;s2s11s23;s27;s3s4s26;s5s6s29;s12;s13;s13;s14;s14;s7;s17;s17;s8;s21;s22;s24;s25;s26;s27;s27;s10;s10;s11;s29;s29;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2150663 0.0445323 0.0408506</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.06156 -0.05913 -0.04254 -0.03744 -0.02265 -0.00970 0.00605 0.02086 0.02610 0.03725 0.03982 0.06244 0.06311 0.07557 0.08878 0.09428 0.09608 0.09855 0.10074 0.10411 0.11010 0.11617 0.12419 0.12689 0.13122 0.13506 0.14172 0.14603 0.14724 0.15773 0.15934 0.16735 0.16838 0.17645 0.17770 0.18361 0.18555 0.18926 0.19080 0.19412 0.19964 0.20464 0.20929 0.21319 0.21897 0.22160 0.22547 0.23083 0.23774 0.24020 0.24535 0.24676 0.24962 0.25423 0.25897 0.26309 0.26814 0.27453 0.27796 0.28056 0.29450 0.29684 0.30068 0.30198 0.30363 0.30586 0.31546 0.31930 0.32391 0.32716 0.33151 0.33621 0.34620 0.34807 0.34990 0.36005 0.36349 0.36813 0.37047 0.37820 0.38099 0.38522 0.38759 0.39210 0.39401 0.39789 0.40331 0.40730 0.41094 0.41460 0.41951 0.42842 0.43255 0.43617 0.43774 0.44263 0.45027 0.45188 0.45389 0.46840 0.46901 0.47029 0.47718 0.48644 0.48984 0.49838 0.50515 0.51387 0.51744 0.52871 0.53335 0.54432 0.55119 0.55507 0.55930 0.56521 0.57344 0.58423 0.59464 0.59580 0.59729 0.61301 0.61685 0.62401 0.62862 0.63315 0.64430 0.64982 0.66209 0.66454 0.67766 0.68183 0.68540 0.69221 0.70492 0.71187 0.71831 0.73266 0.73509 0.74769 0.75375 0.77093 0.77807 0.77942 0.78232 0.78809 0.79803 0.80777 0.81222 0.81799 0.83509 0.84705 0.85362 0.85439 0.85898 0.86778 0.88228 0.88663 0.89556 0.89901 0.90464 0.91100 0.91866 0.92016 0.93338 0.94346 0.95902 0.96803 0.97525 0.98619 1.00589 1.01629 1.03041 1.03320 1.04245 1.05185 1.05783 1.06509 1.07663 1.09392 1.10642 1.10898 1.11853 1.12152 1.12992 1.13977 1.14284 1.15947 1.19176 1.20338 1.21217 1.24545 1.25797 1.27454 1.30260 1.31041 1.32144 1.38509 1.40801 1.41413 1.43485 1.44721 1.48245 1.48826 1.50514 1.55261 1.56595 1.61595 1.68127 1.70127 1.72747 1.77085 22.30969 22.36173 22.38339 22.42513 22.44511 22.51192 22.55817 22.56433 22.58451 22.58667 22.59140 22.62969 22.64113 22.66765 22.69449 22.70695 22.71118 22.74660 22.76544 22.81891 31.42353 31.46405 31.51043 31.51917 31.55920 41.44854 41.45530 41.51749 41.52984 41.57924 41.62295</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                                 z3="0.104248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.947038"
                                 y3="-1.822062"
                                 z3="1.576109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.06857"
                                 y3="-1.056257"
                                 z3="-0.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.459124"
                                 y3="-0.172257"
                                 z3="-0.1208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.100598"
                                 y3="0.15024"
                                 z3="1.05983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.171657"
                                 y3="-2.324947"
                                 z3="-0.087426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.606035"
                                 y3="0.652028"
                                 z3="-1.311271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.701246"
                                 y3="-1.999331"
                                 z3="-0.293928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.11783"
                                 y3="2.019339"
                                 z3="-0.030012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.231264"
                                 y3="-2.097987"
                                 z3="0.769943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.226457"
                                 y3="-1.568963"
                                 z3="-1.562357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.055834"
                                 y3="-1.335488"
                                 z3="-0.685952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.590923"
                                 y3="-1.770955"
                                 z3="0.582343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.129127"
                                 y3="-1.247528"
                                 z3="-1.75722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.756597"
                                 y3="-0.532908"
                                 z3="-0.08458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.076457"
                                 y3="0.929532"
                                 z3="-0.525959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.488023"
                                 y3="-0.982134"
                                 z3="-0.979281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.583077"
                                 y3="1.981653"
                                 z3="0.481686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.465042"
                                 y3="-0.891937"
                                 z3="1.216243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.864872"
                                 y3="3.396654"
                                 z3="0.016932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.828567"
                                 y3="-2.196677"
                                 z3="-0.609986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.529949"
                                 y3="-2.763726"
                                 z3="1.586491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0461"
                                 y3="-1.961572"
                                 z3="2.20056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.95978"
                                 y3="-0.526753"
                                 z3="-1.049091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.73745"
                                 y3="-0.358787"
                                 z3="0.709648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.398801"
                                 y3="-0.848802"
                                 z3="2.911487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.526589"
                                 y3="-2.992072"
                                 z3="-0.899064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.30059"
                                 y3="-2.878952"
                                 z3="0.863603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.27817"
                                 y3="1.591996"
                                 z3="2.058238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.109905"
                                 y3="-2.44376"
                                 z3="1.753363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.92811"
                                 y3="-1.489557"
                                 z3="-2.401406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.277026"
                                 y3="-1.894683"
                                 z3="1.429229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.504614"
                                 y3="-0.92938"
                                 z3="-2.735226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.132695"
                                 y3="-1.192728"
                                 z3="-0.890794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.16577"
                                 y3="1.020713"
                                 z3="-0.67865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.59316"
                                 y3="1.082106"
                                 z3="-1.505523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.086134"
                                 y3="3.670176"
                                 z3="-0.751766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.619632"
                                 y3="3.225284"
                                 z3="0.861296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.006417"
                                 y3="-0.912155"
                                 z3="1.07254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.493124"
                                 y3="1.887962"
                                 z3="0.648804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.053235"
                                 y3="1.860211"
                                 z3="1.477899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.282482"
                                 y3="-1.082518"
                                 z3="1.940839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.570421"
                                 y3="5.251066"
                                 z3="0.612851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a53" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a54" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a10 a49" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a50" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.2438999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,12-13,22-24,26,30H,3,6-9,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,24,25,14,27,29,13,19,23,12,26,31,15,16,28,18,30,20,10,7,11,8,9,5,6,2,1,3,4/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:54O1O1OO1OO1NNN2NNCCCC3C3CC3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s12;s12;s7s8s15;s14;s1s9s15;s17;s8s9s10;s19;s19;;s21s23;s22s23;s11;s26;s2s11s23;s27;s3s4s26;s5s6s29;s12;s13;s13;s14;s14;s7;s17;s17;s8;s21;s22;s24;s25;s26;s27;s27;s10;s10;s11;s29;s29;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2333290 0.0408851 0.0381290</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= 318 319 319 322 322 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27028 NPrTT= 139321 LenC2= 18118 LenP2D= 54297.</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= 356 RedAO= T EigKep= 7.12D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 318 318 319 320 321 MxSgAt= 54 MxSgA2= 54.</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">-1498.42946900060</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.46767937941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038210378819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.43944999126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028229388158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.32259018350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.116859807751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.74792181157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.425331628063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.01278824466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264866433096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.91988116004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.092907084629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.16931148750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249430327467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.18798203344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018670545934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.18995091580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001968882369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.19019897808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000248062279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.19023055864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031580554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.19029283723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062278590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.19026410285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028734373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.19029502694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030924089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.19029654501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001518065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.19029663548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.19029665495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.19029665569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.19029665572</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">-1499.19029665578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1499.19029666</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.494309330002e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.143714835467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.330936994353e+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">Keep J ints in memory in canonical form, NReq=2042232149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      403850 IEndB=      403850 NGot=  2818572288 MDV=   799089608</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   799089608 LenY=   798962431</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  63546 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-2.43802896e+00 4.39206205e-01 4.86845438e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027304559 -0.000504025 -0.062845170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028439742 -0.007730139 -0.030864330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023384723 0.005310569 -0.012570425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025303772 -0.005114565 0.035942517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016927667 0.011611849 0.023554217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022662440 0.007100538 -0.037326551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024172222 0.011501744 0.041601252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010303308 -0.010602006 0.036660710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016290791 0.024731124 0.002067954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010220549 0.013059807 0.005152426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014593356 -0.001352124 -0.005636555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316947 0.003680934 0.003734148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004298033 -0.005218287 -0.003878151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002650521 0.000748273 -0.006652756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007120845 0.022169969 -0.048178807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010241855 -0.013820986 -0.006440325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007868237 -0.005506901 -0.002599042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008333 -0.033706854 0.048357372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021548286 -0.007442303 0.002423651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001566636 0.008437767 -0.012895330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004432354 0.000949654 0.008011483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004793812 0.001586750 -0.008589165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002047210 0.004025832 0.011225571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008677164 -0.000452954 0.014070901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004513654 -0.000240382 -0.014974819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003096483 -0.004712510 -0.002393263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010660009 0.012803134 -0.009965254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010847477 0.012956334 0.018009565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001202527 -0.007061327 0.001273560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003200149 0.002546515 -0.023133751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003527622 -0.027007890 0.014786825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002076972 -0.003172742 -0.006519238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002593252 -0.008821419 0.000455093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008206114 -0.002748860 0.001309302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001265594 0.002914209 -0.004609924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000482481 0.002749061 0.005876230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146166 -0.006516530 0.006925461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003888390 -0.001094866 -0.006041257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003149914 -0.002298392 0.007619005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005864901 0.005463177 0.005415764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004081042 -0.001674152 0.005188844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004899974 -0.000659898 -0.003948262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006831369 -0.000336411 0.003913380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007014372 0.000271965 -0.002445861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003948529 -0.001778578 -0.006753330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005298980 -0.000740661 -0.000676827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001207431 -0.003640489 -0.003810201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003548558 -0.002044534 -0.005317899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001404447 0.000978810 0.002106505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003461579 -0.000711627 0.004967296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007407276 0.000531533 0.004601725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002054435 0.002589518 0.008840920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002851165 -0.001557001 0.011227306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003023758 0.009550347 -0.006252486</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062845170</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013644740</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">-1499.22554368570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557895941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035273708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557889165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557910392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557921785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557922813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557922867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557922867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557922872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1499.22557923</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">1.492289071598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.053712935319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.287189905617e+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">Keep J ints in memory in canonical form, NReq=2042232149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      403850 IEndB=      403850 NGot=  2818572288 MDV=   799089608</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   799089608 LenY=   798962431</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  63546 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                     <array dataType="xsd:string" dictRef="x:label" size="356">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="356">-18.833857 -18.810826 -18.791479 -18.769115 -18.729072 -18.700882 -14.072149 -14.040074 -14.032418 -14.028810 -13.976143 -10.059852 -10.040459 -10.027691 -10.000912 -9.998488 -9.973880 -9.970319 -9.950021 -9.922304 -9.919265 -9.918664 -9.918475 -9.916349 -9.909956 -9.909073 -9.904438 -9.903078 -9.901271 -9.896194 -9.890439 -1.041955 -1.017285 -0.962008 -0.948536 -0.943718 -0.937655 -0.902828 -0.890839 -0.851475 -0.840836 -0.804293 -0.784616 -0.744664 -0.738304 -0.713656 -0.695357 -0.686539 -0.677615 -0.653468 -0.614420 -0.602879 -0.599770 -0.585323 -0.580273 -0.560135 -0.551933 -0.549728 -0.533511 -0.524068 -0.519617 -0.512514 -0.493659 -0.479235 -0.464241 -0.461695 -0.453257 -0.446395 -0.437354 -0.432139 -0.430021 -0.426682 -0.421619 -0.414990 -0.409476 -0.408664 -0.405500 -0.402754 -0.386309 -0.382208 -0.380404 -0.374030 -0.368215 -0.366168 -0.357040 -0.351076 -0.345824 -0.339086 -0.336558 -0.330614 -0.326252 -0.325303 -0.321772 -0.318027 -0.315591 -0.308588 -0.301215 -0.298326 -0.296075 -0.293888 -0.284309 -0.277339 -0.258052 -0.245886 -0.235362 -0.230514 -0.221071 -0.219272 -0.212544 -0.205693 -0.201885 -0.173267 -0.170099 -0.074516 -0.069384 -0.051393 -0.040063 -0.035779 -0.024985 0.011057 0.014007 0.018054 0.037082 0.037829 0.055982 0.057163 0.069806 0.085976 0.088362 0.092942 0.093525 0.096773 0.099890 0.104089 0.108335 0.119146 0.125463 0.125546 0.128048 0.130907 0.136777 0.140596 0.150040 0.153843 0.157760 0.161094 0.162890 0.164117 0.171713 0.172996 0.176063 0.181522 0.186146 0.191868 0.194644 0.200772 0.201956 0.210803 0.214084 0.220705 0.224914 0.229150 0.232175 0.235180 0.236717 0.242739 0.244525 0.255196 0.259695 0.263055 0.264617 0.272741 0.278376 0.289188 0.293548 0.295503 0.298058 0.302988 0.306830 0.307298 0.311193 0.314520 0.316662 0.327250 0.329889 0.337250 0.340529 0.344235 0.345655 0.352962 0.358632 0.365606 0.369651 0.371567 0.380721 0.381656 0.383982 0.390505 0.391153 0.395592 0.402090 0.403705 0.406853 0.410857 0.414111 0.417330 0.420007 0.426205 0.429869 0.433456 0.436275 0.448055 0.452622 0.454640 0.459327 0.462919 0.469078 0.477006 0.482948 0.489111 0.493323 0.503366 0.519410 0.524294 0.533449 0.536474 0.543607 0.546341 0.555424 0.557586 0.571174 0.575392 0.584002 0.585534 0.589369 0.610294 0.617320 0.618428 0.624159 0.629292 0.640709 0.641821 0.658242 0.662976 0.671944 0.678591 0.690200 0.695336 0.698138 0.711372 0.725220 0.729246 0.735477 0.742708 0.757186 0.766090 0.769084 0.779537 0.786695 0.794851 0.803556 0.808133 0.809673 0.828180 0.832120 0.841947 0.844031 0.850800 0.870237 0.871795 0.874649 0.892883 0.895738 0.904961 0.906587 0.915405 0.921476 0.933684 0.945979 0.948094 0.956779 0.970169 0.993972 1.001011 1.007588 1.026227 1.031763 1.040156 1.048306 1.048832 1.059790 1.069520 1.079490 1.083116 1.094208 1.101448 1.115610 1.127620 1.130759 1.134220 1.149489 1.182020 1.199346 1.218255 1.231336 1.263995 1.279936 1.291205 1.303574 1.315552 1.370715 1.390653 1.407612 1.420240 1.446262 1.474920 1.491292 1.494854 1.527734 1.565998 1.614357 1.677158 1.701097 1.726931 1.761607 22.303352 22.354103 22.370090 22.417783 22.433588 22.505665 22.551310 22.564981 22.571806 22.577093 22.582715 22.616919 22.632900 22.659708 22.674893 22.690436 22.694189 22.728163 22.735895 22.790432 31.422551 31.462624 31.512830 31.514367 31.549050 41.443304 41.454547 41.508213 41.526443 41.576222 41.608266</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="356">29.115829 29.116131 29.117092 29.117159 29.117594 29.117582 22.044903 22.046849 22.046395 22.044782 22.045418 15.956565 15.957984 15.959727 15.956823 15.955175 15.957088 15.957795 15.959029 15.955620 15.955490 15.953602 15.957966 15.954586 15.957007 15.954484 15.953986 15.954210 15.956525 15.952136 15.957044 2.508460 2.511022 2.819997 1.853943 2.426198 2.857357 2.481452 1.892368 2.120201 2.002306 2.087791 1.490888 1.524210 1.523702 1.608318 1.652242 1.676794 1.619019 1.588212 1.721665 1.607489 1.776486 1.725924 1.706566 1.536524 1.632249 1.478461 1.519167 1.496135 1.596570 1.379836 1.406037 1.670209 1.340427 1.650807 1.344023 2.088093 1.133323 1.527533 1.334771 1.812252 1.493221 1.577308 1.917915 1.610631 1.670220 1.311912 1.457891 1.449098 1.316810 1.229449 1.315888 1.742148 1.753023 1.720353 1.860233 1.719727 1.425616 1.843368 1.384687 1.550473 1.950630 1.609549 1.305901 1.495351 1.394369 2.340097 1.328681 1.535990 1.246461 2.408157 2.370369 1.740028 2.415531 1.220280 1.661296 1.651442 1.962129 1.916113 2.363862 1.930550 2.166173 2.297129 1.731468 2.277190 1.381452 2.097660 1.867968 1.352933 1.849789 1.612183 1.310172 1.568013 1.529108 1.499537 1.454975 1.734769 1.314072 1.076603 1.350628 1.446660 1.257203 1.521323 1.452756 1.342432 2.300879 1.741647 1.316071 1.491010 1.693151 1.517582 1.630146 2.341503 1.441597 1.457717 1.384521 1.433220 1.981441 1.649747 1.608067 1.668204 1.536444 1.594049 1.468960 1.334596 1.686848 1.500577 1.503429 2.000520 2.086071 1.398875 1.498386 1.455113 1.438951 1.426450 1.339525 1.577977 1.622017 1.534900 1.440679 1.610863 1.433347 1.527706 1.501815 1.515171 1.551252 1.394602 1.460416 1.879162 1.675785 2.105341 1.861862 1.612694 1.550837 1.937203 1.978470 2.030356 1.930082 2.298680 1.744945 1.530265 1.969297 1.743471 1.832754 2.044081 1.676469 2.015805 1.701327 1.854702 2.075068 2.422435 1.826805 1.959096 1.763302 2.337589 1.821533 2.595151 2.256500 1.963966 2.016292 2.148047 2.090132 2.311712 2.213563 2.647547 2.483108 2.058918 2.253875 2.874039 3.112590 1.963500 2.100279 1.994626 2.004340 2.210884 2.139358 2.322649 2.225290 3.068099 2.799852 2.711982 2.550192 2.215082 2.168937 2.583861 2.436459 2.342135 2.752804 2.730168 2.412544 2.291109 2.320933 2.388121 2.522911 2.153377 2.192804 2.207803 2.272099 2.298990 2.259456 2.313257 2.404919 2.656262 2.451704 2.645418 2.773419 2.581584 2.627728 2.708878 2.599017 2.600097 2.664792 2.642291 2.783220 2.637105 2.590222 2.579533 2.834033 2.752517 2.767430 2.811503 2.822167 2.871546 2.752641 3.125440 2.860515 2.820387 2.924320 2.868410 2.887118 2.893177 2.846769 2.886539 2.844098 2.798328 2.884859 2.739009 2.952609 2.787964 2.829917 3.026067 2.805458 2.841109 2.640878 2.914507 2.831023 2.710981 2.679158 2.875395 2.791570 2.708767 2.793540 2.705562 2.795362 2.773676 3.043993 3.100842 2.976262 3.153979 3.209239 2.988234 2.969158 3.741886 3.271359 3.134465 3.424355 3.730247 3.594959 4.815214 4.892264 5.135725 5.181968 5.156029 5.196988 57.409203 57.406091 57.403259 57.402000 57.403045 57.411631 57.406747 57.406062 57.403120 57.406770 57.406871 57.394237 57.406613 57.377887 57.390415 57.400602 57.379273 57.394145 57.392820 57.382415 80.072651 80.073754 80.071527 80.073140 80.071359 105.853204 105.854297 105.842433 105.842109 105.843770 105.842549</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.492289071598D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25590.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Sep  4 11:40:32 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="356">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  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|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="356">1.13251 0.85919 0.97147 0.86359 1.08393 1.20683 1.08319 0.36274 0.42287 0.27160 1.13251 0.85920 0.97045 0.86649 1.26356 1.05148 1.06277 0.42635 0.39347 0.25679 1.13236 0.85937 0.95514 0.88676 1.02952 1.25714 1.16114 0.24694 0.49846 0.37090 1.13254 0.85915 0.97643 0.85492 1.24825 1.02649 1.09992 0.42082 0.37163 0.25246 1.13238 0.85936 0.95487 0.89108 1.24712 1.00110 1.19358 0.49316 0.21309 0.43263 1.13255 0.85915 0.97888 0.85238 1.02401 1.29035 1.05852 0.33958 0.42352 0.26594 1.15915 0.83118 0.82011 0.73690 1.08435 1.01190 1.00682 0.30755 0.22892 0.20826 1.15906 0.83123 0.82153 0.72157 1.12570 1.03536 0.98165 0.37669 0.22027 0.15735 1.15969 0.83041 0.87977 0.71659 0.92667 0.99341 1.03035 0.14926 0.22175 0.14081 1.15906 0.83137 0.81861 0.73160 1.07871 1.04578 1.03173 0.35110 0.32300 0.25673 1.15913 0.83113 0.81885 0.73392 0.95146 1.17354 0.99449 0.14696 0.48803 0.15141 1.17432 0.81401 0.72255 0.62831 0.87780 0.88834 0.85356 0.02600 0.09801 0.02949 1.17438 0.81419 0.73295 0.66858 0.89068 0.84049 0.88052 0.18902 0.12517 0.13170 1.17432 0.81413 0.72588 0.64528 0.83570 0.87150 0.94519 0.05129 0.11605 0.28242 1.17421 0.81402 0.73809 0.42380 0.87308 0.88423 0.88809 0.14956 0.05774 -0.02171 1.17437 0.81403 0.76979 0.20732 0.83592 0.81871 0.91022 0.10552 0.01502 0.07865 1.17425 0.81413 0.72017 0.69752 0.86472 0.88518 0.92713 0.08980 0.15163 0.24714 1.17451 0.81397 0.78316 0.29747 0.79137 0.82456 0.88210 0.14190 0.18623 0.14644 1.17445 0.81393 0.75953 0.40220 0.90310 0.75478 0.90652 -0.14483 0.15050 -0.25588 1.17443 0.81444 0.78287 0.17465 0.84240 0.82647 0.85913 0.10070 0.08199 0.18890 1.17439 0.81400 0.74956 0.56342 0.91011 0.78521 0.91848 0.10388 0.25288 0.19573 1.17437 0.81400 0.74993 0.57139 0.92631 0.77248 0.91833 0.11755 0.22066 0.12473 1.17434 0.81389 0.75052 0.48063 0.88873 0.80575 0.91485 -0.05495 0.18805 -0.23694 1.17438 0.81399 0.74919 0.56294 0.92335 0.77693 0.91125 0.12997 0.22048 0.08260 1.17440 0.81396 0.75291 0.58306 0.91716 0.75143 0.93788 0.05034 0.22024 0.17204 1.17431 0.81408 0.73138 0.61413 0.78094 0.92481 0.90768 0.01848 0.10092 0.07150 1.17427 0.81421 0.72422 0.64133 0.94325 0.81185 0.91150 0.19969 0.01574 0.15453 1.17453 0.81397 0.78947 0.24920 0.90313 0.74632 0.84165 0.09324 0.16819 0.06986 1.17421 0.81420 0.72526 0.64351 0.93913 0.84557 0.91361 0.20709 0.06795 0.15606 1.17467 0.81386 0.80753 0.27061 0.80047 0.71791 0.90415 0.09203 0.18764 0.11605 1.17472 0.81395 0.81186 0.23657 0.73158 0.88547 0.79431 0.16014 0.11365 0.09645 0.51396 0.25261 0.51592 0.25560 0.51604 0.25262 0.50998 0.20995 0.51307 0.26594 0.49672 0.21863 0.51087 0.27516 0.51593 0.28345 0.49236 0.20493 0.51660 0.25156 0.51427 0.23633 0.51826 0.27210 0.50953 0.21527 0.50351 0.18665 0.50970 0.23925 0.50702 0.20802 0.48387 0.16425 0.49439 0.20262 0.48695 0.16949 0.50405 0.22491 0.50669 0.23755 0.47081 0.13997 0.47298 0.14876</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.257927 -0.283070 -0.397731 -0.242600 -0.418368 -0.224880 -0.395124 -0.430411 -0.048712 -0.627706 -0.448919 -0.112397 -0.447664 -0.461758 0.018872 0.270458 -0.571682 -0.041704 0.535703 0.154016 -0.467658 -0.389742 0.275127 -0.345071 -0.373410 -0.138219 -0.390586 0.150448 -0.486580 0.115078 0.181301 0.233435 0.228477 0.231341 0.280072 0.220993 0.284655 0.213963 0.200625 0.302706 0.231836 0.249407 0.209640 0.275200 0.309844 0.251049 0.284963 0.351879 0.302990 0.343560 0.271040 0.255767 0.389216 0.378260</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">-2.35424684e+00 -1.22842766e-01 4.83125616e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.9839 -0.3122 12.2798</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.6638</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.3318 -164.9203 -192.6287</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.2951 -30.6679 6.4835</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">46.9618 -9.6267 -37.3351 -13.2951 -30.6679 6.4835</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-464.7951 96.1973 66.4571 -92.6533 105.3624 532.6534 -47.2411 -21.3602 39.0409 -15.0138</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21567.1151 -3305.8492 -1806.7290 -2681.2951 -1067.9739 -141.8073 152.1555 -417.6454 95.9478 -4466.3186 -5055.0296 -985.3394 458.6587 57.9124 -77.1204</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1499.2255792</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.958E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.436E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">34.9149346,-7.1572326,-27.7577021,-9.884591,-22.8008012,4.8203008</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H23N5O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3542468 -0.1228428 4.8312562</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.00042442"
                        y3="0.43627643"
                        z3="-2.40797978">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031593 -0.000010527 -0.000047360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009035 -0.000003690 0.000011669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022723 -0.000004868 -0.000009060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009527 -0.000002605 -0.000021164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000811 -0.000006362 -0.000007572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010373 0.000002718 -0.000011194</array>
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               <formula convention="iupac:inchi"
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      </module>
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                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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                  <scalar dataType="xsd:string">000160368</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H23N5O6)]</scalar>
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
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               <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="-5.00042"
                        y3="0.43628"
                        z3="-2.40798"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.92768"
                        y3="-0.85267"
                        z3="-2.16891"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.84764"
                        y3="-0.85346"
                        z3="1.07508"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.90192"
                        y3="-1.17154"
                        z3="2.30113"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.37616"
                        y3="4.33238"
                        z3="0.94458"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.44914"
                        y3="3.74813"
                        z3="-1.03009"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.77833"
                        y3="-0.69615"
                        z3="2.11573"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.93613"
                        y3="1.2588"
                        z3="1.15589"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-6.52987"
                        y3="1.75514"
                        z3="-1.1792"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-7.96864"
                        y3="3.10919"
                        z3="0.08895"/>
                  <atom elementType="N"
                        id="a11"
                        x3="4.32617"
                        y3="-0.78868"
                        z3="0.10883"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.57334"
                        y3="-1.38911"
                        z3="0.10425"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.94704"
                        y3="-1.82206"
                        z3="1.57611"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.06857"
                        y3="-1.05626"
                        z3="-0.0850"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.45912"
                        y3="-0.17226"
                        z3="-0.1208"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.1006"
                        y3="0.15024"
                        z3="1.05983"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.17166"
                        y3="-2.32495"
                        z3="-0.08743"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.60604"
                        y3="0.65203"
                        z3="-1.31127"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.70125"
                        y3="-1.99933"
                        z3="-0.29393"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.11783"
                        y3="2.01934"
                        z3="-0.03001"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.23126"
                        y3="-2.09799"
                        z3="0.76994"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.22646"
                        y3="-1.56896"
                        z3="-1.56236"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.05583"
                        y3="-1.33549"
                        z3="-0.68595"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.59092"
                        y3="-1.77096"
                        z3="0.58234"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.12913"
                        y3="-1.24753"
                        z3="-1.75722"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.7566"
                        y3="-0.53291"
                        z3="-0.08458"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.07646"
                        y3="0.92953"
                        z3="-0.52596"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.48802"
                        y3="-0.98213"
                        z3="-0.97928"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.58308"
                        y3="1.98165"
                        z3="0.48169"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.46504"
                        y3="-0.89194"
                        z3="1.21624"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.86487"
                        y3="3.39665"
                        z3="0.01693"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.82857"
                        y3="-2.19668"
                        z3="-0.60999"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.52995"
                        y3="-2.76373"
                        z3="1.58649"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0461"
                        y3="-1.96157"
                        z3="2.20056"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.95978"
                        y3="-0.52675"
                        z3="-1.04909"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.73745"
                        y3="-0.35879"
                        z3="0.70965"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.3988"
                        y3="-0.8488"
                        z3="2.91149"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.52659"
                        y3="-2.99207"
                        z3="-0.89906"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.30059"
                        y3="-2.87895"
                        z3="0.8636"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.27817"
                        y3="1.5920"
                        z3="2.05824"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.10991"
                        y3="-2.44376"
                        z3="1.75336"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.92811"
                        y3="-1.48956"
                        z3="-2.40141"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.27703"
                        y3="-1.89468"
                        z3="1.42923"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.50461"
                        y3="-0.92938"
                        z3="-2.73523"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.1327"
                        y3="-1.19273"
                        z3="-0.89079"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.16577"
                        y3="1.02071"
                        z3="-0.67865"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.59316"
                        y3="1.08211"
                        z3="-1.50552"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.08613"
                        y3="3.67018"
                        z3="-0.75177"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.61963"
                        y3="3.22528"
                        z3="0.8613"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.00642"
                        y3="-0.91216"
                        z3="1.07254"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.49312"
                        y3="1.88796"
                        z3="0.6488"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.05323"
                        y3="1.86021"
                        z3="1.4779"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.28248"
                        y3="-1.08252"
                        z3="1.94084"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.57042"
                        y3="5.25107"
                        z3="0.61285"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a10 a49" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 N 5 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.2438999999997</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/C20H23N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,12-13,22-24,26,30H,3,6-9,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,24,25,14,27,29,13,19,23,12,26,31,15,16,28,18,30,20,10,7,11,8,9,5,6,2,1,3,4/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:54O1O1OO1OO1NNN2NNCCCC3C3CC3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s12;s12;s7s8s15;s14;s1s9s15;s17;s8s9s10;s19;s19;;s21s23;s22s23;s11;s26;s2s11s23;s27;s3s4s26;s5s6s29;s12;s13;s13;s14;s14;s7;s17;s17;s8;s21;s22;s24;s25;s26;s27;s27;s10;s10;s11;s29;s29;s3;s5;/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-29780.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=000160368-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000160368</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000173 0.000050 0.091556 0.023578</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">-1.424864e-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">2775.0083751777</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">836</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C20H23N5O6</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="5.101725"
                                 y3="0.643058"
                                 z3="2.343847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.806161"
                                 y3="-0.797615"
                                 z3="2.283913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.750966"
                                 y3="-1.104939"
                                 z3="-0.915095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.81009"
                                 y3="-1.485157"
                                 z3="-2.131076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.362021"
                                 y3="4.113279"
                                 z3="-1.200194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.409952"
                                 y3="3.664122"
                                 z3="0.822684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.862137"
                                 y3="-0.817291"
                                 z3="-2.087931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.995936"
                                 y3="1.222454"
                                 z3="-1.289466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.600125"
                                 y3="1.88826"
                                 z3="1.004895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="8.00699"
                                 y3="3.164152"
                                 z3="-0.375152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.22351"
                                 y3="-0.912805"
                                 z3="0.011571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.684248"
                                 y3="-1.374071"
                                 z3="-0.018909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.053269"
                                 y3="-1.911672"
                                 z3="-1.457062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.175868"
                                 y3="-1.051026"
                                 z3="0.158189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.552145"
                                 y3="-0.130159"
                                 z3="0.105283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.17907"
                                 y3="0.111648"
                                 z3="-1.102141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.299464"
                                 y3="-2.329532"
                                 z3="0.264835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.695164"
                                 y3="0.784257"
                                 z3="1.22851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.825687"
                                 y3="-2.01186"
                                 z3="0.459374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.174725"
                                 y3="2.073503"
                                 z3="-0.166278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.113449"
                                 y3="-2.205313"
                                 z3="-0.585484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.354036"
                                 y3="-1.493833"
                                 z3="1.695799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.93852"
                                 y3="-1.362707"
                                 z3="0.824913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.476662"
                                 y3="-1.885959"
                                 z3="-0.410902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.004956"
                                 y3="-1.179446"
                                 z3="1.87801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.656288"
                                 y3="-0.665151"
                                 z3="0.197982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.996084"
                                 y3="0.821469"
                                 z3="0.530179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.373843"
                                 y3="-1.010203"
                                 z3="1.103579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.527572"
                                 y3="1.801557"
                                 z3="-0.558698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.369081"
                                 y3="-1.132728"
                                 z3="-1.06544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.828364"
                                 y3="3.243241"
                                 z3="-0.199945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.957998"
                                 y3="-2.121085"
                                 z3="0.752113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.651108"
                                 y3="-2.842322"
                                 z3="-1.401351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.149807"
                                 y3="-2.112024"
                                 z3="-2.060972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.066177"
                                 y3="-0.451623"
                                 z3="1.080341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.827373"
                                 y3="-0.421054"
                                 z3="-0.683985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.478702"
                                 y3="-1.020325"
                                 z3="-2.875416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.671414"
                                 y3="-2.927594"
                                 z3="1.121435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.42979"
                                 y3="-2.952061"
                                 z3="-0.642619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.325489"
                                 y3="1.491435"
                                 z3="-2.217518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.225486"
                                 y3="-2.619427"
                                 z3="-1.54293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.060895"
                                 y3="-1.340188"
                                 z3="2.520037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.167324"
                                 y3="-2.084149"
                                 z3="-1.239738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.377803"
                                 y3="-0.793813"
                                 z3="2.832461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.015411"
                                 y3="-1.267597"
                                 z3="1.055235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.085486"
                                 y3="0.907193"
                                 z3="0.685375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.507616"
                                 y3="1.055365"
                                 z3="1.490956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.122069"
                                 y3="3.789065"
                                 z3="0.419549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.649945"
                                 y3="3.231308"
                                 z3="-1.159936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.909395"
                                 y3="-1.104127"
                                 z3="-0.942872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.437603"
                                 y3="1.712246"
                                 z3="-0.728095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.003533"
                                 y3="1.597639"
                                 z3="-1.538553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.188867"
                                 y3="-1.405707"
                                 z3="-1.75704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.568382"
                                 y3="5.051394"
                                 z3="-0.937275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a53" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a54" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a10 a49" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a50" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 5 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.2438999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,12-13,22-24,26,30H,3,6-9,21H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,24,25,14,27,29,13,19,23,12,26,31,15,16,28,18,30,20,10,7,11,8,9,5,6,2,1,3,4/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:54O1O1OO1OO1NNN2NNCCCC3C3CC3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s12;s12;s7s8s15;s14;s1s9s15;s17;s8s9s10;s19;s19;;s21s23;s22s23;s11;s26;s2s11s23;s27;s3s4s26;s5s6s29;s12;s13;s13;s14;s14;s7;s17;s17;s8;s21;s22;s24;s25;s26;s27;s27;s10;s10;s11;s29;s29;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2333290 0.0408851 0.0381290</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= 27028 NPrTT= 139321 LenC2= 18118 LenP2D= 54297.</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= 356 RedAO= T EigKep= 7.12D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 320 320 320 320 320 MxSgAt= 54 MxSgA2= 54.</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">-1498.48438988379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.39307932512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.091310558666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.23949942250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.153579902626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.22502915099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.014470271512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.22498736722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041783770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38392605769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.841061309522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1463.15890661242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">26.225019445272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.53271437756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.373807765134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1496.56496242937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-22.032248051815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.62617862354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">13.938783805836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.47314446694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-15.846965843404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1498.46654086077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006603606165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.06711100742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.600570146646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.13201887108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064907863662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.21157531881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079556447722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22225240040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010677081593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22438280030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002130399900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22480214291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000419342616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22523093001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000428787096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22551222767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281297656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22556037927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048151607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557008509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009705815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557195116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001866075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557217378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557221447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557222322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557222569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557222589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.22557222600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</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">-1499.22557223</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">29</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.492289037084e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.053712752302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.287189767814e+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=      403726 IEndB=      403726 NGot=   402653184 MDV=   402393191</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402393191 LenY=   402266014</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 402652284 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 540000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 5.79D+02 9.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 2.19D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 8.94D-01 8.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 4.67D-04 1.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 7.43D-08 1.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 9.79D-12 2.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 3.37D-15 3.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 787 with 165 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 279.29 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">354.953 18.299 227.698 -23.065 21.472 255.230</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">528.980 16.223 353.548 -99.934 61.524 629.123</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">PT11257S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 18:12:47 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.83386 -18.81082 -18.79148 -18.76911 -18.72907 -18.70089 -14.07216 -14.04007 -14.03242 -14.02881 -13.97615 -10.05986 -10.04046 -10.02770 -10.00091 -9.99849 -9.97389 -9.97032 -9.95002 -9.92230 -9.91926 -9.91866 -9.91847 -9.91635 -9.90995 -9.90907 -9.90444 -9.90307 -9.90127 -9.89620 -9.89044 -1.04196 -1.01728 -0.96201 -0.94854 -0.94372 -0.93765 -0.90283 -0.89084 -0.85148 -0.84084 -0.80430 -0.78462 -0.74466 -0.73830 -0.71366 -0.69536 -0.68654 -0.67761 -0.65347 -0.61442 -0.60288 -0.59977 -0.58533 -0.58027 -0.56014 -0.55193 -0.54973 -0.53351 -0.52407 -0.51962 -0.51252 -0.49366 -0.47924 -0.46424 -0.46170 -0.45326 -0.44639 -0.43735 -0.43214 -0.43002 -0.42668 -0.42162 -0.41499 -0.40948 -0.40866 -0.40550 -0.40275 -0.38631 -0.38221 -0.38040 -0.37403 -0.36822 -0.36617 -0.35704 -0.35108 -0.34582 -0.33909 -0.33656 -0.33061 -0.32625 -0.32530 -0.32178 -0.31803 -0.31559 -0.30859 -0.30121 -0.29833 -0.29607 -0.29389 -0.28431 -0.27734 -0.25805 -0.24589 -0.23536 -0.23051 -0.22107 -0.21927 -0.21255 -0.20570 -0.20188 -0.17327 -0.17011</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.07451 -0.06938 -0.05139 -0.04006 -0.03578 -0.02499 0.01105 0.01401 0.01805 0.03708 0.03783 0.05599 0.05716 0.06980 0.08597 0.08837 0.09294 0.09353 0.09677 0.09989 0.10409 0.10833 0.11914 0.12546 0.12555 0.12805 0.13091 0.13677 0.14059 0.15004 0.15385 0.15776 0.16109 0.16289 0.16411 0.17171 0.17299 0.17606 0.18153 0.18615 0.19187 0.19465 0.20077 0.20194 0.21081 0.21409 0.22070 0.22492 0.22914 0.23217 0.23517 0.23672 0.24274 0.24453 0.25520 0.25969 0.26306 0.26462 0.27271 0.27839 0.28919 0.29356 0.29550 0.29808 0.30297 0.30684 0.30730 0.31119 0.31452 0.31665 0.32725 0.32989 0.33725 0.34054 0.34423 0.34565 0.35295 0.35864 0.36561 0.36963 0.37156 0.38072 0.38166 0.38398 0.39051 0.39116 0.39560 0.40210 0.40370 0.40685 0.41086 0.41411 0.41732 0.42000 0.42620 0.42985 0.43345 0.43628 0.44805 0.45262 0.45465 0.45933 0.46291 0.46908 0.47703 0.48294 0.48911 0.49333 0.50335 0.51941 0.52428 0.53345 0.53647 0.54360 0.54633 0.55543 0.55759 0.57117 0.57539 0.58399 0.58553 0.58937 0.61030 0.61732 0.61843 0.62415 0.62929 0.64069 0.64181 0.65821 0.66297 0.67194 0.67857 0.69020 0.69535 0.69813 0.71138 0.72523 0.72925 0.73549 0.74272 0.75719 0.76609 0.76908 0.77954 0.78669 0.79486 0.80355 0.80813 0.80967 0.82819 0.83212 0.84194 0.84403 0.85081 0.87023 0.87181 0.87465 0.89289 0.89574 0.90496 0.90660 0.91540 0.92149 0.93368 0.94598 0.94808 0.95678 0.97017 0.99398 1.00102 1.00759 1.02621 1.03176 1.04015 1.04830 1.04882 1.05979 1.06953 1.07950 1.08313 1.09421 1.10145 1.11563 1.12763 1.13079 1.13422 1.14949 1.18203 1.19935 1.21826 1.23135 1.26399 1.27995 1.29121 1.30357 1.31555 1.37072 1.39065 1.40762 1.42024 1.44628 1.47491 1.49129 1.49485 1.52774 1.56600 1.61436 1.67715 1.70109 1.72692 1.76160 22.30335 22.35410 22.37009 22.41778 22.43358 22.50567 22.55131 22.56498 22.57180 22.57709 22.58272 22.61692 22.63290 22.65971 22.67490 22.69044 22.69419 22.72816 22.73590 22.79043 31.42255 31.46262 31.51283 31.51437 31.54904 41.44330 41.45455 41.50821 41.52645 41.57622 41.60826</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.257897 -0.283090 -0.397704 -0.242605 -0.418355 -0.224886 -0.395063 -0.430502 -0.048702 -0.627693 -0.448984 -0.112494 -0.447605 -0.461689 0.018863 0.270438 -0.571669 -0.041717 0.535859 0.154044 -0.467610 -0.389884 0.275033 -0.345084 -0.373308 -0.138232 -0.390636 0.150491 -0.486507 0.115090 0.181283 0.233481 0.228452 0.231309 0.280048 0.220988 0.284645 0.213942 0.200620 0.302717 0.231814 0.249428 0.209641 0.275179 0.309845 0.251069 0.284955 0.351876 0.302992 0.343572 0.271034 0.255746 0.389213 0.378252</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.257897 -0.283090 -0.008491 -0.242605 -0.040103 -0.224886 -0.110418 -0.127785 -0.048702 0.027175 -0.105412 0.120987 0.012157 0.039346 0.018863 0.270438 -0.157107 -0.041717 0.535859 0.154044 -0.235797 -0.140457 0.275033 -0.135444 -0.098129 0.171613 0.145388 0.150491 0.040273 0.115090 0.181283</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">2.31812740e+00 -4.52787006e-01 -4.82904864e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.54952899e+02 1.82985524e+01 2.27697654e+02 -2.30645755e+01 2.14720729e+01 2.55229877e+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">-7.7926 -3.6073 -0.0009 0.0003 0.0005 3.6833 4.5725 10.5437 16.3462</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">-3.5794 10.2569 16.3294 19.1741 24.2424 32.9468 35.3561 51.6750 53.4889 68.3133 75.5248 83.3060 89.3011 91.6850 105.1104 136.0335 147.9927 169.7092 181.5569 190.3103 200.7485 215.3270 224.5300 231.3335 253.4944 287.3860 310.5279 321.8793 326.9140 329.5406 332.9278 381.9605 401.0920 410.5080 423.2425 428.5572 468.1780 475.9114 484.2477 503.7444 511.9222 526.4577 531.7259 541.2052 565.4183 585.3867 587.6373 602.6711 619.3598 626.4933 632.5514 634.5779 636.8081 638.4261 685.3264 691.1470 726.3846 733.2282 749.4273 756.1932 767.6334 777.2034 789.9675 811.1317 829.9507 845.4718 858.2760 875.2274 878.1924 899.5986 932.0380 933.8767 936.2774 955.1071 977.8230 999.7583 1005.2117 1011.1292 1025.9700 1027.9805 1045.1347 1053.4117 1060.3848 1089.4492 1095.8259 1103.2964 1123.3166 1137.4304 1142.7724 1156.7799 1159.9043 1184.1274 1198.6784 1208.9099 1218.4420 1221.6879 1224.5157 1242.1009 1258.9509 1261.1806 1264.5349 1279.0116 1284.3544 1288.2316 1300.5561 1314.7345 1322.3132 1334.1946 1335.9046 1342.5455 1356.0766 1359.7974 1380.4172 1381.9472 1406.1382 1409.4042 1441.6387 1462.4724 1470.0769 1477.9384 1480.1646 1483.8803 1513.3107 1522.9109 1555.5803 1573.4642 1595.7622 1596.1833 1620.2479 1630.0736 1645.4453 1664.5214 1670.6113 2966.9185 2974.0650 2985.2311 2989.8176 2995.3274 3007.7717 3018.3777 3034.5530 3042.0132 3042.2012 3061.1946 3099.8697 3114.7143 3130.0850 3138.5957 3162.9431 3514.4614 3517.4508 3528.8359 3543.4776 3549.2180 3556.6909 3698.7628</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">6.8601 7.4766 8.6345 9.9601 6.2148 4.3015 5.9034 8.5033 7.8203 6.2838 5.1395 4.3329 2.9731 2.7873 3.8225 4.7813 4.5813 5.0766 3.0135 3.4512 2.8792 3.1127 2.5965 5.0090 3.4546 4.6180 4.3639 1.7236 2.3727 5.0347 3.7000 3.7108 3.0129 4.2434 3.7367 3.9095 4.0812 1.7944 2.3818 1.8120 4.8558 2.3655 1.4249 3.7524 2.4873 3.1955 6.5908 1.3934 4.7429 6.3930 5.1992 6.6688 1.5442 1.5549 8.3546 3.9073 4.5314 2.8165 6.8658 3.8653 2.3880 2.1414 1.9285 3.6082 1.8383 2.4124 2.8969 2.7092 2.0593 4.4236 2.5255 2.7833 2.1121 1.4153 2.4195 1.3858 3.0650 3.0639 2.9288 3.6847 2.6708 1.9805 2.1433 2.3886 2.6189 2.6309 1.5943 2.6322 2.6884 1.9297 1.2620 1.5053 1.1731 1.2930 1.7398 1.4459 1.6748 1.4159 1.3130 1.4594 1.6828 1.6008 1.3149 1.2861 1.4604 1.3367 1.3360 1.5153 2.6693 1.8475 2.4101 2.1161 2.2262 2.9474 2.9284 3.2166 1.0946 1.0918 1.1394 1.9405 1.1142 1.1914 2.5702 3.5375 7.3650 5.6840 1.6667 6.6754 6.2713 2.7427 8.3923 6.4767 8.2581 1.0587 1.0722 1.0634 1.0618 1.0713 1.0816 1.1000 1.0628 1.1050 1.0960 1.1029 1.1038 1.0864 1.0897 1.0959 1.0952 1.0640 1.0643 1.0772 1.0670 1.0560 1.0785 1.1045</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0001 0.0005 0.0014 0.0022 0.0022 0.0028 0.0043 0.0134 0.0132 0.0173 0.0173 0.0177 0.0140 0.0138 0.0249 0.0521 0.0591 0.0861 0.0585 0.0736 0.0684 0.0850 0.0771 0.1579 0.1308 0.2247 0.2479 0.1052 0.1494 0.3221 0.2416 0.3190 0.2856 0.4213 0.3944 0.4230 0.5271 0.2394 0.3291 0.2709 0.7498 0.3863 0.2374 0.6476 0.4685 0.6452 1.3409 0.2982 1.0720 1.4784 1.2257 1.5822 0.3690 0.3734 2.3119 1.0997 1.4087 0.8921 2.2720 1.3023 0.8291 0.7621 0.7091 1.3987 0.7460 1.0160 1.2573 1.2227 0.9357 2.1092 1.2926 1.4302 1.0909 0.7607 1.3630 0.8161 1.8247 1.8456 1.8164 2.2942 1.7188 1.2949 1.4199 1.6703 1.8529 1.8868 1.1853 2.0064 2.0685 1.5214 1.0003 1.2435 0.9931 1.1134 1.5218 1.2715 1.4796 1.2870 1.2262 1.3677 1.5854 1.5429 1.2779 1.2575 1.4554 1.3613 1.3763 1.5892 2.8067 1.9620 2.6113 2.3054 2.4994 3.3165 3.4115 3.7646 1.3404 1.3758 1.4507 2.4973 1.4382 1.5456 3.4680 4.8339 10.5004 8.2912 2.5006 10.0205 9.7000 4.2938 13.3875 10.5726 13.5795 5.4910 5.5877 5.5835 5.5922 5.6631 5.7650 5.9046 5.7660 6.0249 5.9762 6.0893 6.2493 6.2097 6.2904 6.3604 6.4553 7.7427 7.7580 7.9031 7.8937 7.8373 8.0381 8.9028</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.3532 2.3530 5.8763 4.4432 0.3614 0.0880 1.5660 1.1440 1.3066 2.6757 2.1363 4.4397 3.1213 2.0118 0.7898 0.9489 4.4514 3.8637 16.8351 12.0049 35.8725 7.8982 26.4483 1.8325 9.5192 3.1735 1.6636 74.1805 67.6096 5.5504 18.8231 6.4500 1.3828 10.4840 9.5838 13.1798 12.0071 212.2944 130.9007 36.3821 6.4761 24.5355 111.5076 33.3615 110.7585 18.6084 6.5935 39.0942 2.0992 3.4035 20.6946 2.6278 99.3678 107.3199 2.3946 57.5040 12.7152 14.7643 4.3420 29.0085 28.4263 5.1894 8.7504 14.1288 25.3027 0.6324 7.9207 9.8144 22.2879 17.1989 2.8142 7.5984 5.3883 2.0227 69.7327 3.4349 19.2382 4.9848 104.4420 33.5389 215.3762 16.9432 136.8261 3.9622 24.8420 68.8744 18.2497 25.0170 12.5313 4.9464 2.9449 4.8210 19.1456 6.3250 3.3080 23.5579 9.9656 10.2441 7.2585 9.3131 56.0348 27.7679 11.3967 8.6156 95.6289 1.5525 5.4091 53.8541 57.6753 42.0057 219.2575 36.0965 37.6521 23.5628 53.2622 1.2098 31.6409 6.3522 40.7211 377.9681 3.1482 26.3398 90.9324 186.0334 108.7461 373.7927 76.2839 85.0217 76.0399 348.0583 137.9411 521.1586 221.1781 23.2322 24.2367 17.4282 9.6221 74.5223 15.0626 14.2959 9.7849 43.4486 5.1801 20.1316 9.1400 20.7754 14.1036 17.3466 2.6758 21.9786 45.9152 40.0895 24.5064 84.5855 21.4239 39.1335</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="54">8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="H"
                        id="a32"
                        x3="-4.828567"
                        y3="-2.196677"
                        z3="-0.609986"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.529949"
                        y3="-2.763726"
                        z3="1.586491"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0461"
                        y3="-1.961572"
                        z3="2.20056"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.95978"
                        y3="-0.526753"
                        z3="-1.049091"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.73745"
                        y3="-0.358787"
                        z3="0.709648"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.398801"
                        y3="-0.848802"
                        z3="2.911487"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.526589"
                        y3="-2.992072"
                        z3="-0.899064"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.30059"
                        y3="-2.878952"
                        z3="0.863603"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.27817"
                        y3="1.591996"
                        z3="2.058238"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.109905"
                        y3="-2.44376"
                        z3="1.753363"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.92811"
                        y3="-1.489557"
                        z3="-2.401406"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.277026"
                        y3="-1.894683"
                        z3="1.429229"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.504614"
                        y3="-0.92938"
                        z3="-2.735226"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.132695"
                        y3="-1.192728"
                        z3="-0.890794"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.16577"
                        y3="1.020713"
                        z3="-0.67865"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.59316"
                        y3="1.082106"
                        z3="-1.505523"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.086134"
                        y3="3.670176"
                        z3="-0.751766"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.619632"
                        y3="3.225284"
                        z3="0.861296"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.006417"
                        y3="-0.912155"
                        z3="1.07254"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.493124"
                        y3="1.887962"
                        z3="0.648804"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.053235"
                        y3="1.860211"
                        z3="1.477899"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.282482"
                        y3="-1.082518"
                        z3="1.940839"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.570421"
                        y3="5.251066"
                        z3="0.612851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a53" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a10 a49" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.2438999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,12-13,22-24,26,30H,3,6-9,21H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,24,25,14,27,29,13,19,23,12,26,31,15,16,28,18,30,20,10,7,11,8,9,5,6,2,1,3,4/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:54O1O1OO1OO1NNN2NNCCCC3C3CC3C3C3C3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;s12;s12;s7s8s15;s14;s1s9s15;s17;s8s9s10;s19;s19;;s21s23;s22s23;s11;s26;s2s11s23;s27;s3s4s26;s5s6s29;s12;s13;s13;s14;s14;s7;s17;s17;s8;s21;s22;s24;s25;s26;s27;s27;s10;s10;s11;s29;s29;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
